4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide

C13H20ClNO3S — CID 115755137

IUPAC4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide
SMILESCCC(CCO)NS(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C13H20ClNO3S/c1-2-12(8-10-16)15-19(17,18)13-5-3-11(4-6-13)7-9-14/h3-6,12,15-16H,2,7-10H2,1H3
InChIKeyJQBOJTWWPNTSSS-UHFFFAOYSA-N
MW305.83 g/mol
LogP1.91
Rot. Bonds8

About 4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide

4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide (PubChem CID 115755137) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide
PubChem CID115755137
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide
SMILESCCC(CCO)NS(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C13H20ClNO3S/c1-2-12(8-10-16)15-19(17,18)13-5-3-11(4-6-13)7-9-14/h3-6,12,15-16H,2,7-10H2,1H3
InChIKeyJQBOJTWWPNTSSS-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 104600082
4-(1-hydroxypentan-3-ylsulfamoyl)-N-methylbenzamide
CID 115755168
4-ethyl-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 67276511
N-(1-hydroxypentan-3-yl)-4-(2-methylpropoxy)benzenesulfonamide
CID 115755254
4-[2-(ethylamino)ethyl]-N-pentan-3-ylbenzenesulfonamide
CID 106032195
4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 62694206
N-[(2S)-1-hydroxybutan-2-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 104981895
4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 103918588
N-(1-hydroxy-4-methylpentan-2-yl)-4-propylbenzenesulfonamide
CID 61246381
4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103858988
2-amino-4-chloro-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 113495486
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide (CID 115755137) is 4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide is CCC(CCO)NS(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide?
The InChIKey is JQBOJTWWPNTSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-2-12(8-10-16)15-19(17,18)13-5-3-11(4-6-13)7-9-14/h3-6,12,15-16H,2,7-10H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide?
4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide has a molecular weight of 305.83 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(1-hydroxypentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 115755137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).