4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide

C14H22ClNO3S — CID 103858988

IUPAC4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
SMILESCC(CO)CCCNS(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H22ClNO3S/c1-12(11-17)3-2-10-16-20(18,19)14-6-4-13(5-7-14)8-9-15/h4-7,12,16-17H,2-3,8-11H2,1H3
InChIKeyJJVRCCGYDLXJET-UHFFFAOYSA-N
MW319.85 g/mol
LogP2.15
Rot. Bonds9

About 4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide

4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide (PubChem CID 103858988) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
PubChem CID103858988
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
SMILESCC(CO)CCCNS(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H22ClNO3S/c1-12(11-17)3-2-10-16-20(18,19)14-6-4-13(5-7-14)8-9-15/h4-7,12,16-17H,2-3,8-11H2,1H3
InChIKeyJJVRCCGYDLXJET-UHFFFAOYSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid
CID 106155951
4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 62694206
4-chloro-N-(5-chloro-4-methylpentyl)benzenesulfonamide
CID 106158848
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990
4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 28719373
4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide
CID 107818586
N-(5-bromo-4-methylpentyl)-4-chlorobenzenesulfonamide
CID 106158647
4-(bromomethyl)-N-(4-hydroxypentyl)benzenesulfonamide
CID 106137487
4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
CID 63003905
N-(5-hydroxy-4-methylpentyl)-2-pyridin-4-ylethanesulfonamide
CID 103858835
3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide
CID 106152997
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide (CID 103858988) is 4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide is CC(CO)CCCNS(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
The InChIKey is JJVRCCGYDLXJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-12(11-17)3-2-10-16-20(18,19)14-6-4-13(5-7-14)8-9-15/h4-7,12,16-17H,2-3,8-11H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide?
4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide has a molecular weight of 319.85 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide is sourced from PubChem (CID 103858988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).