N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide

C16H18ClNO2S — CID 4961653

IUPACN-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCCl)c2ccccc2)cc1
InChIInChI=1S/C16H18ClNO2S/c1-13-7-9-15(10-8-13)21(19,20)18-16(11-12-17)14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3
InChIKeyBFLCGGJYJGGLGQ-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.64
Rot. Bonds6

About N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide

N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide (PubChem CID 4961653) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
PubChem CID4961653
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC NameN-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CCCl)c2ccccc2)cc1
InChIInChI=1S/C16H18ClNO2S/c1-13-7-9-15(10-8-13)21(19,20)18-16(11-12-17)14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3
InChIKeyBFLCGGJYJGGLGQ-UHFFFAOYSA-N
XLogP3.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
4-methyl-N-(1-phenyl-4-phenylsulfanylpentyl)benzenesulfonamide
CID 152503716
4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603
N-[(Z,1R)-1,4-diphenylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11696524
N-[(1R)-1-(4-hydroxyphenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 134955383
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
4-methyl-N-[1-phenyl-3-(3,4,5-trimethoxyphenyl)propyl]benzenesulfonamide
CID 156775716

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide (CID 4961653) is N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CCCl)c2ccccc2)cc1.
What is the InChIKey of N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is BFLCGGJYJGGLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-13-7-9-15(10-8-13)21(19,20)18-16(11-12-17)14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3.
What are the key properties of N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide?
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 323.85 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 4961653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).