N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide

C17H18ClNO2S — CID 101430610

IUPACN-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide
SMILESC=CCC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C17H18ClNO2S/c1-3-6-17(15-7-4-5-8-16(15)18)19-22(20,21)14-11-9-13(2)10-12-14/h3-5,7-12,17,19H,1,6H2,2H3
InChIKeySHMSOKAYUFRLCL-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.24
Rot. Bonds6

About N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide

N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide (PubChem CID 101430610) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide
PubChem CID101430610
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC NameN-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide
SMILESC=CCC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C17H18ClNO2S/c1-3-6-17(15-7-4-5-8-16(15)18)19-22(20,21)14-11-9-13(2)10-12-14/h3-5,7-12,17,19H,1,6H2,2H3
InChIKeySHMSOKAYUFRLCL-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide (CID 101430610) is N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide is C=CCC(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide?
The InChIKey is SHMSOKAYUFRLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c1-3-6-17(15-7-4-5-8-16(15)18)19-22(20,21)14-11-9-13(2)10-12-14/h3-5,7-12,17,19H,1,6H2,2H3.
What are the key properties of N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide?
N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide has a molecular weight of 335.86 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)but-3-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101430610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).