5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid

C23H18ClNO5S — CID 127049190

IUPAC5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12
InChIInChI=1S/C23H18ClNO5S/c1-15-20-13-18(9-12-21(20)30-22(15)23(26)27)25(14-16-5-3-2-4-6-16)31(28,29)19-10-7-17(24)8-11-19/h2-13H,14H2,1H3,(H,26,27)
InChIKeyDCNDHRVXMWVOQN-UHFFFAOYSA-N
MW455.92 g/mol
LogP5.49
Rot. Bonds6

About 5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid

5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 127049190) has the molecular formula C23H18ClNO5S and a molecular weight of 455.92 g/mol. Its IUPAC name is 5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID127049190
Molecular FormulaC23H18ClNO5S
Molecular Weight455.92 g/mol
Exact Mass455.06
IUPAC Name5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12
InChIInChI=1S/C23H18ClNO5S/c1-15-20-13-18(9-12-21(20)30-22(15)23(26)27)25(14-16-5-3-2-4-6-16)31(28,29)19-10-7-17(24)8-11-19/h2-13H,14H2,1H3,(H,26,27)
InChIKeyDCNDHRVXMWVOQN-UHFFFAOYSA-N
XLogP5.49
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid 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

5-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-3-methyl-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide
CID 127051338
5-[(4-chloro-2-fluorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174367
N-benzyl-4-chloro-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021764
ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308540
N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide
CID 46021781
5-[(2,6-dimethylphenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174430
N-benzyl-4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46021774
N-benzyl-5-(diethylsulfamoyl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 15987906
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3959248
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 30380361
N-[(4-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021895
N-benzyl-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
CID 46014799

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid (CID 127049190) is 5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc12.
What is the InChIKey of 5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is DCNDHRVXMWVOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO5S/c1-15-20-13-18(9-12-21(20)30-22(15)23(26)27)25(14-16-5-3-2-4-6-16)31(28,29)19-10-7-17(24)8-11-19/h2-13H,14H2,1H3,(H,26,27).
What are the key properties of 5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 455.92 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl-(4-chlorophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 127049190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).