4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide

C15H22ClNO2S — CID 43662590

IUPAC4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide
SMILESCC1CCCC(NS(=O)(=O)c2ccc(CCCl)cc2)C1
InChIInChI=1S/C15H22ClNO2S/c1-12-3-2-4-14(11-12)17-20(18,19)15-7-5-13(6-8-15)9-10-16/h5-8,12,14,17H,2-4,9-11H2,1H3
InChIKeyQASAMBQMKPXNMS-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.32
Rot. Bonds5

About 4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide

4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide (PubChem CID 43662590) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide
PubChem CID43662590
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide
SMILESCC1CCCC(NS(=O)(=O)c2ccc(CCCl)cc2)C1
InChIInChI=1S/C15H22ClNO2S/c1-12-3-2-4-14(11-12)17-20(18,19)15-7-5-13(6-8-15)9-10-16/h5-8,12,14,17H,2-4,9-11H2,1H3
InChIKeyQASAMBQMKPXNMS-UHFFFAOYSA-N
XLogP3.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide (CID 43662590) is 4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide is CC1CCCC(NS(=O)(=O)c2ccc(CCCl)cc2)C1.
What is the InChIKey of 4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide?
The InChIKey is QASAMBQMKPXNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-12-3-2-4-14(11-12)17-20(18,19)15-7-5-13(6-8-15)9-10-16/h5-8,12,14,17H,2-4,9-11H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide?
4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide has a molecular weight of 315.87 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(3-methylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 43662590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).