methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate

C18H17N3O4S — CID 95176031

IUPACmethyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C18H17N3O4S/c1-25-18(22)15-3-2-4-17(11-15)26(23,24)20-12-14-5-7-16(8-6-14)21-10-9-19-13-21/h2-11,13,20H,12H2,1H3
InChIKeyKHEVNPIMXIBBJQ-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.14
Rot. Bonds6

About methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate

methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate (PubChem CID 95176031) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate
PubChem CID95176031
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Namemethyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)c1
InChIInChI=1S/C18H17N3O4S/c1-25-18(22)15-3-2-4-17(11-15)26(23,24)20-12-14-5-7-16(8-6-14)21-10-9-19-13-21/h2-11,13,20H,12H2,1H3
InChIKeyKHEVNPIMXIBBJQ-UHFFFAOYSA-N
XLogP2.14
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate
CID 31770306
methyl 3-[(2,5-diethylphenyl)methylsulfamoyl]benzoate
CID 100719949
3-(benzenesulfonamido)-N-[(4-imidazol-1-ylphenyl)methyl]benzamide
CID 30378303
4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 40966617
N-[(4-imidazol-1-ylphenyl)methyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 100502862
methyl 3-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]benzoate
CID 44819893
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]benzenesulfonamide
CID 99951065
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712
3-[(4-methylphenyl)methylsulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 109064600
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate (CID 95176031) is methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)c1.
What is the InChIKey of methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate?
The InChIKey is KHEVNPIMXIBBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-25-18(22)15-3-2-4-17(11-15)26(23,24)20-12-14-5-7-16(8-6-14)21-10-9-19-13-21/h2-11,13,20H,12H2,1H3.
What are the key properties of methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate?
methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate has a molecular weight of 371.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-imidazol-1-ylphenyl)methylsulfamoyl]benzoate is sourced from PubChem (CID 95176031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).