4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide

C18H21NO2S — CID 139241352

IUPAC4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide
SMILESC=CCC(NS(=O)(=O)c1ccc(C)cc1)c1cccc(C)c1
InChIInChI=1S/C18H21NO2S/c1-4-6-18(16-8-5-7-15(3)13-16)19-22(20,21)17-11-9-14(2)10-12-17/h4-5,7-13,18-19H,1,6H2,2-3H3
InChIKeyUIXHFMIZCYKSGU-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.90
Rot. Bonds6

About 4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide

4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide (PubChem CID 139241352) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide
PubChem CID139241352
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide
SMILESC=CCC(NS(=O)(=O)c1ccc(C)cc1)c1cccc(C)c1
InChIInChI=1S/C18H21NO2S/c1-4-6-18(16-8-5-7-15(3)13-16)19-22(20,21)17-11-9-14(2)10-12-17/h4-5,7-13,18-19H,1,6H2,2-3H3
InChIKeyUIXHFMIZCYKSGU-UHFFFAOYSA-N
XLogP3.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861
4-methyl-N-[1-(4-methylphenyl)-3-oxopropyl]benzenesulfonamide
CID 102380276
N-[(Z,1R)-1,4-diphenylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11696524
N-[(1S,2R)-2-(hydroxymethyl)-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 139048254
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
4-methyl-N-(1-trimethoxysilylbut-3-enyl)benzenesulfonamide
CID 68854810
N-[1-(4-chlorophenyl)pent-4-enyl]-4-methylbenzenesulfonamide
CID 25019219
4-methyl-N-nona-1,8-dien-5-ylbenzenesulfonamide
CID 25016898
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
N-[(2S)-hex-5-en-2-yl]-4-methylbenzenesulfonamide
CID 102308151

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide (CID 139241352) is 4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide is C=CCC(NS(=O)(=O)c1ccc(C)cc1)c1cccc(C)c1.
What is the InChIKey of 4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide?
The InChIKey is UIXHFMIZCYKSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-4-6-18(16-8-5-7-15(3)13-16)19-22(20,21)17-11-9-14(2)10-12-17/h4-5,7-13,18-19H,1,6H2,2-3H3.
What are the key properties of 4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide?
4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide has a molecular weight of 315.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(3-methylphenyl)but-3-enyl]benzenesulfonamide is sourced from PubChem (CID 139241352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).