3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid

C16H12N2O7S — CID 175978275

IUPAC3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C16H12N2O7S/c1-9-13-8-12(5-6-14(13)25-15(9)16(19)20)26(23,24)17-10-3-2-4-11(7-10)18(21)22/h2-8,17H,1H3,(H,19,20)
InChIKeyMARNQVWDFCNCBI-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.15
Rot. Bonds5

About 3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid

3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 175978275) has the molecular formula C16H12N2O7S and a molecular weight of 376.35 g/mol. Its IUPAC name is 3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
PubChem CID175978275
Molecular FormulaC16H12N2O7S
Molecular Weight376.35 g/mol
Exact Mass376.04
IUPAC Name3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C16H12N2O7S/c1-9-13-8-12(5-6-14(13)25-15(9)16(19)20)26(23,24)17-10-3-2-4-11(7-10)18(21)22/h2-8,17H,1H3,(H,19,20)
InChIKeyMARNQVWDFCNCBI-UHFFFAOYSA-N
XLogP3.15
TPSA139.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-5-[(3-nitrophenyl)sulfamoyl]-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

3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
CID 886334
5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 53212392
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009
5-[1-(3-hydroxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307561
3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175493816
N-[(8R)-8-methyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-3-nitrobenzenesulfonamide
CID 7493213
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
5-[2-(4-iodophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307649
5-[2-(3-cyanophenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307499
5-[1-(3-acetylphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 170307603
ethyl 3-methyl-5-(naphthalen-2-ylsulfamoyl)-1-benzofuran-2-carboxylate
CID 169244642

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (CID 175978275) is 3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc12.
What is the InChIKey of 3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is MARNQVWDFCNCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O7S/c1-9-13-8-12(5-6-14(13)25-15(9)16(19)20)26(23,24)17-10-3-2-4-11(7-10)18(21)22/h2-8,17H,1H3,(H,19,20).
What are the key properties of 3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 376.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 175978275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).