ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate

C20H21N3O4S — CID 8812502

IUPACethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H21N3O4S/c1-3-27-20(24)17(13-21)14-22-18-9-11-19(12-10-18)28(25,26)23(2)15-16-7-5-4-6-8-16/h4-12,14,22H,3,15H2,1-2H3/b17-14+
InChIKeyVELYKMFKHKBFKX-SAPNQHFASA-N
MW399.47 g/mol
LogP2.89
Rot. Bonds8

About ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate

ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate (PubChem CID 8812502) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
PubChem CID8812502
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H21N3O4S/c1-3-27-20(24)17(13-21)14-22-18-9-11-19(12-10-18)28(25,26)23(2)15-16-7-5-4-6-8-16/h4-12,14,22H,3,15H2,1-2H3/b17-14+
InChIKeyVELYKMFKHKBFKX-SAPNQHFASA-N
XLogP2.89
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
CID 169345296
methyl (Z)-2-cyano-3-[4-(diethylsulfamoyl)anilino]prop-2-enoate
CID 19629006
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
methyl (Z)-2-cyano-3-[4-(dipropylsulfamoyl)anilino]prop-2-enoate
CID 19629024
ethyl (E)-2-cyano-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]prop-2-enoate
CID 8811884
ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate
CID 7594504
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate (CID 8812502) is ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate?
The InChIKey is VELYKMFKHKBFKX-SAPNQHFASA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-27-20(24)17(13-21)14-22-18-9-11-19(12-10-18)28(25,26)23(2)15-16-7-5-4-6-8-16/h4-12,14,22H,3,15H2,1-2H3/b17-14+.
What are the key properties of ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate?
ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate has a molecular weight of 399.47 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 8812502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).