3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide

C16H26ClNO3S — CID 21078493

IUPAC3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide
SMILESCCCCC(O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CC
InChIInChI=1S/C16H26ClNO3S/c1-4-6-10-15(19)16(12(3)5-2)18-22(20,21)14-9-7-8-13(17)11-14/h7-9,11-12,15-16,18-19H,4-6,10H2,1-3H3/t12-,15?,16-/m0/s1
InChIKeyMBBDUWGSXMCAKB-IRNAAHPTSA-N
MW347.91 g/mol
LogP3.58
Rot. Bonds9

About 3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide

3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide (PubChem CID 21078493) has the molecular formula C16H26ClNO3S and a molecular weight of 347.91 g/mol. Its IUPAC name is 3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide
PubChem CID21078493
Molecular FormulaC16H26ClNO3S
Molecular Weight347.91 g/mol
Exact Mass347.13
IUPAC Name3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide
SMILESCCCCC(O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CC
InChIInChI=1S/C16H26ClNO3S/c1-4-6-10-15(19)16(12(3)5-2)18-22(20,21)14-9-7-8-13(17)11-14/h7-9,11-12,15-16,18-19H,4-6,10H2,1-3H3/t12-,15?,16-/m0/s1
InChIKeyMBBDUWGSXMCAKB-IRNAAHPTSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.91
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
(2R)-2-[(3-chlorophenyl)sulfonylamino]-N-hydroxyhexanamide
CID 131856473
3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide
CID 68547034
1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol
CID 106585027
2-[(3-chlorophenyl)sulfonylamino]pentanoic acid
CID 43631155
3-chloro-N-(4-chlorobutan-2-yl)benzenesulfonamide
CID 83180571
1-chloro-3-heptan-3-ylsulfonylbenzene
CID 154972471
5-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 82854503
N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 154511661
N-(1-amino-3-methylbutan-2-yl)-3-chlorobenzenesulfonamide
CID 65192522
N-[1-(3-aminophenyl)ethyl]-3-chlorobenzenesulfonamide
CID 43297970

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide (CID 21078493) is 3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide is CCCCC(O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CC.
What is the InChIKey of 3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide?
The InChIKey is MBBDUWGSXMCAKB-IRNAAHPTSA-N. The full InChI is InChI=1S/C16H26ClNO3S/c1-4-6-10-15(19)16(12(3)5-2)18-22(20,21)14-9-7-8-13(17)11-14/h7-9,11-12,15-16,18-19H,4-6,10H2,1-3H3/t12-,15?,16-/m0/s1.
What are the key properties of 3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide?
3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide has a molecular weight of 347.91 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide is sourced from PubChem (CID 21078493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).