3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid

C20H14N2O7S — CID 23904598

IUPAC3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C20H14N2O7S/c23-19(21-15-7-9-16(10-8-15)22(26)27)13-3-1-5-17(11-13)30(28,29)18-6-2-4-14(12-18)20(24)25/h1-12H,(H,21,23)(H,24,25)
InChIKeyBFYSQBKXCXJVIH-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.38
Rot. Bonds6

About 3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid

3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid (PubChem CID 23904598) has the molecular formula C20H14N2O7S and a molecular weight of 426.41 g/mol. Its IUPAC name is 3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid
PubChem CID23904598
Molecular FormulaC20H14N2O7S
Molecular Weight426.41 g/mol
Exact Mass426.05
IUPAC Name3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C20H14N2O7S/c23-19(21-15-7-9-16(10-8-15)22(26)27)13-3-1-5-17(11-13)30(28,29)18-6-2-4-14(12-18)20(24)25/h1-12H,(H,21,23)(H,24,25)
InChIKeyBFYSQBKXCXJVIH-UHFFFAOYSA-N
XLogP3.38
TPSA143.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.38
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-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic 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

4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 13315406
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
4-fluoro-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide
CID 8922506
3-bromo-N-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide
CID 3455243
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277
barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate
CID 2749173
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid?
The IUPAC name of 3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid (CID 23904598) is 3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid?
The canonical SMILES for 3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)c2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c1.
What is the InChIKey of 3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid?
The InChIKey is BFYSQBKXCXJVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O7S/c23-19(21-15-7-9-16(10-8-15)22(26)27)13-3-1-5-17(11-13)30(28,29)18-6-2-4-14(12-18)20(24)25/h1-12H,(H,21,23)(H,24,25).
What are the key properties of 3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid?
3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid has a molecular weight of 426.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid is sourced from PubChem (CID 23904598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).