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

C16H26ClNO3S — CID 68547034

IUPAC3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(O)(CC)CC
InChIInChI=1S/C16H26ClNO3S/c1-5-12(4)15(16(19,6-2)7-3)18-22(20,21)14-10-8-9-13(17)11-14/h8-12,15,18-19H,5-7H2,1-4H3/t12-,15-/m0/s1
InChIKeyZNRDHZSJLBAKRO-WFASDCNBSA-N
MW347.91 g/mol
LogP3.58
Rot. Bonds8

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

3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide (PubChem CID 68547034) has the molecular formula C16H26ClNO3S and a molecular weight of 347.91 g/mol. Its IUPAC name is 3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide
PubChem CID68547034
Molecular FormulaC16H26ClNO3S
Molecular Weight347.91 g/mol
Exact Mass347.13
IUPAC Name3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(O)(CC)CC
InChIInChI=1S/C16H26ClNO3S/c1-5-12(4)15(16(19,6-2)7-3)18-22(20,21)14-10-8-9-13(17)11-14/h8-12,15,18-19H,5-7H2,1-4H3/t12-,15-/m0/s1
InChIKeyZNRDHZSJLBAKRO-WFASDCNBSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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]-3-methylpentanoic acid
CID 43084241
N-[(3S,4S)-5-hydroxy-3,7-dimethyl-5-(2-methylpropyl)octan-4-yl]benzenesulfonamide
CID 160670389
3-chloro-N-[(3S,4S)-5-hydroxy-3-methylnonan-4-yl]benzenesulfonamide
CID 21078493
N-(1-amino-3-methylbutan-2-yl)-3-chlorobenzenesulfonamide
CID 65192522
3-chloro-N-(4-chlorobutan-2-yl)benzenesulfonamide
CID 83180571
1-(3-chlorophenyl)sulfonyl-3-methylpentan-2-ol
CID 106585027
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
(2S)-2-[(3-chlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)propanamide
CID 9042158
3-chloro-N-[1-(4-methylphenyl)propyl]benzenesulfonamide
CID 18271278
2-[(3-chlorophenyl)sulfonylamino]pentanoic acid
CID 43631155
2-[(3-chlorophenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81076518
3-chloro-N-ethoxybenzenesulfonamide
CID 60700498

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide (CID 68547034) is 3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide is CC[C@H](C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(O)(CC)CC.
What is the InChIKey of 3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide?
The InChIKey is ZNRDHZSJLBAKRO-WFASDCNBSA-N. The full InChI is InChI=1S/C16H26ClNO3S/c1-5-12(4)15(16(19,6-2)7-3)18-22(20,21)14-10-8-9-13(17)11-14/h8-12,15,18-19H,5-7H2,1-4H3/t12-,15-/m0/s1.
What are the key properties of 3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide?
3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide has a molecular weight of 347.91 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4S,5S)-3-ethyl-3-hydroxy-5-methylheptan-4-yl]benzenesulfonamide is sourced from PubChem (CID 68547034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).