N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide

C17H16N2O2S — CID 11130767

IUPACN-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide
SMILESC=C(C#N)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-13-8-10-16(11-9-13)22(20,21)19-17(14(2)12-18)15-6-4-3-5-7-15/h3-11,17,19H,2H2,1H3
InChIKeyVXNCDUMKQYIXJH-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.09
Rot. Bonds5

About N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide

N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide (PubChem CID 11130767) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide
PubChem CID11130767
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide
SMILESC=C(C#N)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-13-8-10-16(11-9-13)22(20,21)19-17(14(2)12-18)15-6-4-3-5-7-15/h3-11,17,19H,2H2,1H3
InChIKeyVXNCDUMKQYIXJH-UHFFFAOYSA-N
XLogP3.09
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide (CID 11130767) is N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide is C=C(C#N)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide?
The InChIKey is VXNCDUMKQYIXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-13-8-10-16(11-9-13)22(20,21)19-17(14(2)12-18)15-6-4-3-5-7-15/h3-11,17,19H,2H2,1H3.
What are the key properties of N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide?
N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide has a molecular weight of 312.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-1-phenylprop-2-enyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11130767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).