4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

C18H16N2O3S — CID 51531440

IUPAC4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H16N2O3S/c1-20(2)24(22,23)17-9-7-16(8-10-17)18(21)11-6-14-4-3-5-15(12-14)13-19/h3-12H,1-2H3/b11-6+
InChIKeyDODHECVNCHQGIN-IZZDOVSWSA-N
MW340.40 g/mol
LogP2.70
Rot. Bonds5

About 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide

4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 51531440) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID51531440
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIInChI=1S/C18H16N2O3S/c1-20(2)24(22,23)17-9-7-16(8-10-17)18(21)11-6-14-4-3-5-15(12-14)13-19/h3-12H,1-2H3/b11-6+
InChIKeyDODHECVNCHQGIN-IZZDOVSWSA-N
XLogP2.70
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 51531440) is 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1.
What is the InChIKey of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is DODHECVNCHQGIN-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-20(2)24(22,23)17-9-7-16(8-10-17)18(21)11-6-14-4-3-5-15(12-14)13-19/h3-12H,1-2H3/b11-6+.
What are the key properties of 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 340.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 51531440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).