3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide

C14H22ClNO4S — CID 103835507

IUPAC3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(O)CC(C)(C)C)cc1Cl
InChIInChI=1S/C14H22ClNO4S/c1-14(2,3)8-10(17)9-16-21(18,19)11-5-6-13(20-4)12(15)7-11/h5-7,10,16-17H,8-9H2,1-4H3
InChIKeyJGDUUBCJKDRABB-UHFFFAOYSA-N
MW335.85 g/mol
LogP2.42
Rot. Bonds6

About 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide

3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide (PubChem CID 103835507) has the molecular formula C14H22ClNO4S and a molecular weight of 335.85 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide
PubChem CID103835507
Molecular FormulaC14H22ClNO4S
Molecular Weight335.85 g/mol
Exact Mass335.10
IUPAC Name3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(O)CC(C)(C)C)cc1Cl
InChIInChI=1S/C14H22ClNO4S/c1-14(2,3)8-10(17)9-16-21(18,19)11-5-6-13(20-4)12(15)7-11/h5-7,10,16-17H,8-9H2,1-4H3
InChIKeyJGDUUBCJKDRABB-UHFFFAOYSA-N
XLogP2.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.85
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
3-chloro-N-(3-ethyl-2-hydroxypentyl)-4-methoxybenzenesulfonamide
CID 103835165
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835429
3-chloro-N-(2-hydroxy-2-methylpentyl)-4-methoxybenzenesulfonamide
CID 103835335
3-chloro-N-[2-(diethylamino)propyl]-4-methoxybenzenesulfonamide
CID 112502230
3-chloro-4-methoxy-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 37498470
4-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-methoxybutanoic acid
CID 103153478
3-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-4-methoxybenzenesulfonamide
CID 90496616
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66174031
3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90496345
3-chloro-N-(2-ethyl-2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 65113185
4-chloro-N-(2-hydroxypropyl)-3-methoxybenzenesulfonamide
CID 50876549

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide (CID 103835507) is 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(O)CC(C)(C)C)cc1Cl.
What is the InChIKey of 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide?
The InChIKey is JGDUUBCJKDRABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO4S/c1-14(2,3)8-10(17)9-16-21(18,19)11-5-6-13(20-4)12(15)7-11/h5-7,10,16-17H,8-9H2,1-4H3.
What are the key properties of 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide?
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide has a molecular weight of 335.85 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 103835507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).