4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide

C23H27N3O4S — CID 55558580

IUPAC4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H27N3O4S/c1-24-23(28)19-12-9-18(10-13-19)11-14-22(27)25-20-7-6-8-21(17-20)31(29,30)26-15-4-2-3-5-16-26/h6-14,17H,2-5,15-16H2,1H3,(H,24,28)(H,25,27)/b14-11+
InChIKeyZPKYEASXJMHDCS-SDNWHVSQSA-N
MW441.55 g/mol
LogP3.26
Rot. Bonds6

About 4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 55558580) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID55558580
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C23H27N3O4S/c1-24-23(28)19-12-9-18(10-13-19)11-14-22(27)25-20-7-6-8-21(17-20)31(29,30)26-15-4-2-3-5-16-26/h6-14,17H,2-5,15-16H2,1H3,(H,24,28)(H,25,27)/b14-11+
InChIKeyZPKYEASXJMHDCS-SDNWHVSQSA-N
XLogP3.26
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 71904110
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443
(E)-3-(3-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926226
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 40627773
(E)-3-(5-methylfuran-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26592569
N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55558522
(2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide
CID 9415021
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3646487
N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide
CID 55560103
(E)-3-(2,3-dimethoxyphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 8001993

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 55558580) is 4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is ZPKYEASXJMHDCS-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-24-23(28)19-12-9-18(10-13-19)11-14-22(27)25-20-7-6-8-21(17-20)31(29,30)26-15-4-2-3-5-16-26/h6-14,17H,2-5,15-16H2,1H3,(H,24,28)(H,25,27)/b14-11+.
What are the key properties of 4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 441.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 55558580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).