
 CHEMBL1828642

 43 44  0  0  0  0  0  0  0  0999 V2000
   -5.2241   -0.9158    3.6997 C   0  0  0  0  0
   -5.0078    0.0810    4.6489 C   0  0  0  0  0
   -3.8911    0.9187    4.5513 C   0  0  0  0  0
   -3.0052    0.7563    3.4756 C   0  0  0  0  0
   -3.2223   -0.2306    2.5058 C   0  0  0  0  0
   -4.3327   -1.0766    2.6392 C   0  0  0  0  0
   -2.2751   -0.3743    1.3374 C   0  0  0  0  0
   -2.9773   -0.1107    0.0033 C   0  0  0  0  0
   -2.0627   -0.3584   -1.1199 N   0  0  0  0  0
   -2.6101   -0.0415   -2.6809 S   0  0  0  0  0
   -3.0417    1.3373   -2.7376 O   0  0  0  0  0
   -1.6155   -0.5744   -3.5825 O   0  0  0  0  0
   -4.0559   -1.0741   -2.7901 C   0  0  0  0  0
   -3.9168   -2.4168   -3.1565 C   0  0  0  0  0
   -5.0447   -3.2389   -3.1854 C   0  0  0  0  0
   -6.2966   -2.7158   -2.8541 C   0  0  0  0  0
   -6.4367   -1.3693   -2.5137 C   0  0  0  0  0
   -5.3146   -0.5392   -2.4922 C   0  0  0  0  0
   -7.6779   -3.7406   -2.8584 Cl  0  0  0  0  0
   -3.6512    2.0004    5.5761 C   0  0  0  0  0
   -4.4402    3.2852    5.3033 C   0  0  0  0  0
   -4.0261    4.0141    4.0295 C   0  0  0  0  0
   -2.6426    4.3352    4.0768 O   0  0  0  0  0
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   -1.4436   -1.1665   -1.0772 H   0  0  0  0  0
   -2.9422   -2.8267   -3.4136 H   0  0  0  0  0
   -4.9416   -4.2859   -3.4623 H   0  0  0  0  0
   -7.4133   -0.9638   -2.2603 H   0  0  0  0  0
   -5.4244    0.5097   -2.2218 H   0  0  0  0  0
   -2.5778    2.2143    5.6490 H   0  0  0  0  0
   -3.9364    1.6119    6.5628 H   0  0  0  0  0
   -4.2763    3.9573    6.1549 H   0  0  0  0  0
   -5.5146    3.0703    5.2622 H   0  0  0  0  0
   -4.5907    4.9474    3.9377 H   0  0  0  0  0
   -4.2204    3.4102    3.1381 H   0  0  0  0  0
   -2.4342    4.8098    3.2538 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 13  1  0  0  0
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 20 21  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1828642

>  <PubChem CID>
54757965

>  <Formula>
C17H20ClNO3S

>  <Molecular Weight>
353.861000

>  <IUPAC Name>
4-chloro-N-[2-[3-(3-hydroxypropyl)phenyl]ethyl]benzenesulfonamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CCCO

>  <Isomeric SMILES>
C1=CC(=CC(=C1)CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CCCO

>  <InChI Std. ID>
InChI=1S/C17H20ClNO3S/c18-16-6-8-17(9-7-16)23(21,22)19-11-10-15-4-1-3-14(13-15)5-2-12-20/h1,3-4,6-9,13,19-20H,2,5,10-12H2

>  <InChI Key>
NLCTZNYPPMDNHU-UHFFFAOYSA-N

