4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide

C13H20ClNO2S — CID 62694206

IUPAC4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C13H20ClNO2S/c1-3-11(2)10-15-18(16,17)13-6-4-12(5-7-13)8-9-14/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyCSSATNXKXHCENX-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.79
Rot. Bonds7

About 4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide

4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide (PubChem CID 62694206) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
PubChem CID62694206
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C13H20ClNO2S/c1-3-11(2)10-15-18(16,17)13-6-4-12(5-7-13)8-9-14/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyCSSATNXKXHCENX-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 28719373
2-[4-(2-methylbutylsulfamoyl)phenyl]acetic acid
CID 62694334
2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
CID 79196538
4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103858988
4-(2-chloroethyl)-N-[2-(1,3-thiazol-2-yl)propyl]benzenesulfonamide
CID 104600728
N-(2-ethylbutyl)-4-propylbenzenesulfonamide
CID 115613302
4-(2-chloroethyl)-N-(2-methylbutyl)aniline
CID 65024050
4-(2-chloroethyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 28719478
N-(2-hydroxypropyl)-4-propylbenzenesulfonamide
CID 3391675
N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide
CID 66092046
4-hexyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 84558138
4-(3-aminopropyl)-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050722

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide (CID 62694206) is 4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide is CCC(C)CNS(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide?
The InChIKey is CSSATNXKXHCENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-3-11(2)10-15-18(16,17)13-6-4-12(5-7-13)8-9-14/h4-7,11,15H,3,8-10H2,1-2H3.
What are the key properties of 4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide?
4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide has a molecular weight of 289.83 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 62694206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).