4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid

C20H14ClN3O7S — CID 2876236

IUPAC4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H14ClN3O7S/c21-16-10-9-14(32(30,31)23-13-7-5-12(6-8-13)20(26)27)11-15(16)19(25)22-17-3-1-2-4-18(17)24(28)29/h1-11,23H,(H,22,25)(H,26,27)
InChIKeyIGVPWYNMSHIQPV-UHFFFAOYSA-N
MW475.87 g/mol
LogP4.00
Rot. Bonds7

About 4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid

4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 2876236) has the molecular formula C20H14ClN3O7S and a molecular weight of 475.87 g/mol. Its IUPAC name is 4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
PubChem CID2876236
Molecular FormulaC20H14ClN3O7S
Molecular Weight475.87 g/mol
Exact Mass475.02
IUPAC Name4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H14ClN3O7S/c21-16-10-9-14(32(30,31)23-13-7-5-12(6-8-13)20(26)27)11-15(16)19(25)22-17-3-1-2-4-18(17)24(28)29/h1-11,23H,(H,22,25)(H,26,27)
InChIKeyIGVPWYNMSHIQPV-UHFFFAOYSA-N
XLogP4.00
TPSA155.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.87
LogP ≤ 54.00
H-Bond Donors ≤ 53
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 4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid (CID 2876236) is 4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is IGVPWYNMSHIQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O7S/c21-16-10-9-14(32(30,31)23-13-7-5-12(6-8-13)20(26)27)11-15(16)19(25)22-17-3-1-2-4-18(17)24(28)29/h1-11,23H,(H,22,25)(H,26,27).
What are the key properties of 4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 475.87 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-[(2-nitrophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 2876236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).