4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride

C15H22ClNO3S — CID 60906285

IUPAC4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride
SMILESCCCCCC(=O)NCCCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C15H22ClNO3S/c1-2-3-4-7-15(18)17-12-5-6-13-8-10-14(11-9-13)21(16,19)20/h8-11H,2-7,12H2,1H3,(H,17,18)
InChIKeyMNPZAPWURMNZJE-UHFFFAOYSA-N
MW331.86 g/mol
LogP3.24
Rot. Bonds9

About 4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride

4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride (PubChem CID 60906285) has the molecular formula C15H22ClNO3S and a molecular weight of 331.86 g/mol. Its IUPAC name is 4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride
PubChem CID60906285
Molecular FormulaC15H22ClNO3S
Molecular Weight331.86 g/mol
Exact Mass331.10
IUPAC Name4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride
SMILESCCCCCC(=O)NCCCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C15H22ClNO3S/c1-2-3-4-7-15(18)17-12-5-6-13-8-10-14(11-9-13)21(16,19)20/h8-11H,2-7,12H2,1H3,(H,17,18)
InChIKeyMNPZAPWURMNZJE-UHFFFAOYSA-N
XLogP3.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.86
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride
CID 60906391
N-(4-phenylbutyl)hexanamide
CID 4985988
N-butyl-4-(4-chlorophenyl)butanamide
CID 110297621
4-[(butanoylamino)methyl]benzenesulfonyl chloride
CID 24688623
N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 21446637
N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide
CID 59789165
4-(nonylcarbamoyl)benzenesulfonyl chloride
CID 110823481
N-[2-(4-aminophenyl)ethyl]decanamide
CID 22980985
N-(2-pyridin-4-ylethyl)tetradecanamide
CID 101347310
N-butyl-8-(4-phenylphenyl)octanamide
CID 152778485
N-[(4-sulfamoylphenyl)methyl]hexanamide
CID 3562284
butanoic acid;N-butyl-5-(4-methylphenyl)pentanamide
CID 178048626

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride?
The IUPAC name of 4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride (CID 60906285) is 4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride is CCCCCC(=O)NCCCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride?
The InChIKey is MNPZAPWURMNZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-2-3-4-7-15(18)17-12-5-6-13-8-10-14(11-9-13)21(16,19)20/h8-11H,2-7,12H2,1H3,(H,17,18).
What are the key properties of 4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride?
4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride has a molecular weight of 331.86 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride is sourced from PubChem (CID 60906285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).