N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide

C24H23N3O4S — CID 55560103

IUPACN-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1
InChIInChI=1S/C24H23N3O4S/c1-25-24(29)19-14-11-18(12-15-19)13-16-23(28)26-20-7-6-10-22(17-20)32(30,31)27(2)21-8-4-3-5-9-21/h3-17H,1-2H3,(H,25,29)(H,26,28)/b16-13+
InChIKeyNWSCSOPCTJQYFU-DTQAZKPQSA-N
MW449.53 g/mol
LogP3.52
Rot. Bonds7

About N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide

N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide (PubChem CID 55560103) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide
PubChem CID55560103
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1
InChIInChI=1S/C24H23N3O4S/c1-25-24(29)19-14-11-18(12-15-19)13-16-23(28)26-20-7-6-10-22(17-20)32(30,31)27(2)21-8-4-3-5-9-21/h3-17H,1-2H3,(H,25,29)(H,26,28)/b16-13+
InChIKeyNWSCSOPCTJQYFU-DTQAZKPQSA-N
XLogP3.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.52
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)-N-methyl-3-[3-[methyl(phenyl)sulfamoyl]phenyl]prop-2-enamide
CID 20780494
4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55558580
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3377274
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443
(E)-3-phenyl-N-(3-sulfamoylphenyl)prop-2-enamide
CID 5348189
N-methyl-3-[[(E)-3-(3-phenylphenyl)prop-2-enoyl]amino]benzamide
CID 38924103
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
N-(3-hydroxyphenyl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 78783436
3-(2,2-dimethylpropanoylamino)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 35186261
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2H-benzotriazole-5-carboxamide
CID 25325336
2-(N-methylanilino)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 8689679
N-[3-[methyl(phenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 17396939

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide (CID 55560103) is N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is NWSCSOPCTJQYFU-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-25-24(29)19-14-11-18(12-15-19)13-16-23(28)26-20-7-6-10-22(17-20)32(30,31)27(2)21-8-4-3-5-9-21/h3-17H,1-2H3,(H,25,29)(H,26,28)/b16-13+.
What are the key properties of N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide?
N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 55560103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).