N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide

C17H18ClNO2S — CID 101424945

IUPACN-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
SMILESC=C(Cl)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H18ClNO2S/c1-13-8-10-16(11-9-13)22(20,21)19-17(12-14(2)18)15-6-4-3-5-7-15/h3-11,17,19H,2,12H2,1H3
InChIKeyDEILEKAPYRCEEF-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.16
Rot. Bonds6

About N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide

N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide (PubChem CID 101424945) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
PubChem CID101424945
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC NameN-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
SMILESC=C(Cl)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H18ClNO2S/c1-13-8-10-16(11-9-13)22(20,21)19-17(12-14(2)18)15-6-4-3-5-7-15/h3-11,17,19H,2,12H2,1H3
InChIKeyDEILEKAPYRCEEF-UHFFFAOYSA-N
XLogP4.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate
CID 16731789
N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 101494243
[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
CID 122211844
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
N-[(Z,1R)-1,4-diphenylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11696524

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide (CID 101424945) is N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide is C=C(Cl)CC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide?
The InChIKey is DEILEKAPYRCEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c1-13-8-10-16(11-9-13)22(20,21)19-17(12-14(2)18)15-6-4-3-5-7-15/h3-11,17,19H,2,12H2,1H3.
What are the key properties of N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide?
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide has a molecular weight of 335.86 g/mol, XLogP of 4.16, 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-phenylbut-3-enyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 101424945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).