[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate

C25H23N3O6S — CID 55304491

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H23N3O6S/c1-18-8-11-20(12-9-18)27-35(31,32)23-16-19(10-13-22(23)33-2)25(30)34-17-24(29)28(15-14-26)21-6-4-3-5-7-21/h3-13,16,27H,15,17H2,1-2H3
InChIKeyPIPVYVCVTNNYHD-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.52
Rot. Bonds9

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 55304491) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID55304491
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H23N3O6S/c1-18-8-11-20(12-9-18)27-35(31,32)23-16-19(10-13-22(23)33-2)25(30)34-17-24(29)28(15-14-26)21-6-4-3-5-7-21/h3-13,16,27H,15,17H2,1-2H3
InChIKeyPIPVYVCVTNNYHD-UHFFFAOYSA-N
XLogP3.52
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974113
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305657
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876211
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55315754
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 55398336
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509293
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-fluoro-3-(prop-2-enylsulfamoyl)benzoate
CID 55601612
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 31101751
(3-methoxyphenyl)methyl 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 16619379
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate (CID 55304491) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate is COc1ccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)cc1S(=O)(=O)Nc1ccc(C)cc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is PIPVYVCVTNNYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-18-8-11-20(12-9-18)27-35(31,32)23-16-19(10-13-22(23)33-2)25(30)34-17-24(29)28(15-14-26)21-6-4-3-5-7-21/h3-13,16,27H,15,17H2,1-2H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 493.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55304491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).