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

C19H21NO3S — CID 7528622

IUPAC4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCCc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C19H21NO3S/c1-4-15-5-7-16(8-6-15)9-14-19(21)17-10-12-18(13-11-17)24(22,23)20(2)3/h5-14H,4H2,1-3H3/b14-9+
InChIKeyCAYVVVBZIJSJGV-NTEUORMPSA-N
MW343.45 g/mol
LogP3.40
Rot. Bonds6

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

4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 7528622) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID7528622
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
SMILESCCc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C19H21NO3S/c1-4-15-5-7-16(8-6-15)9-14-19(21)17-10-12-18(13-11-17)24(22,23)20(2)3/h5-14H,4H2,1-3H3/b14-9+
InChIKeyCAYVVVBZIJSJGV-NTEUORMPSA-N
XLogP3.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide (CID 7528622) is 4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is CCc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1.
What is the InChIKey of 4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CAYVVVBZIJSJGV-NTEUORMPSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-4-15-5-7-16(8-6-15)9-14-19(21)17-10-12-18(13-11-17)24(22,23)20(2)3/h5-14H,4H2,1-3H3/b14-9+.
What are the key properties of 4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide?
4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 7528622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).