2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid

C15H12N2O8S — CID 50894406

IUPAC2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O8S/c18-14(19)9-16(11-6-2-1-5-10(11)15(20)21)26(24,25)13-8-4-3-7-12(13)17(22)23/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeyWPAZJCKWABFCMV-UHFFFAOYSA-N
MW380.33 g/mol
LogP1.57
Rot. Bonds7

About 2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid

2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid (PubChem CID 50894406) has the molecular formula C15H12N2O8S and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid
PubChem CID50894406
Molecular FormulaC15H12N2O8S
Molecular Weight380.33 g/mol
Exact Mass380.03
IUPAC Name2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O8S/c18-14(19)9-16(11-6-2-1-5-10(11)15(20)21)26(24,25)13-8-4-3-7-12(13)17(22)23/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeyWPAZJCKWABFCMV-UHFFFAOYSA-N
XLogP1.57
TPSA155.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 51.57
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 2-[carboxymethyl-(2-nitrophenyl)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

Related Compounds

2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50895119
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
N-(2-hydrazinyl-2-oxoethyl)-2-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 50895365
propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890075
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100540021
propan-2-yl 2-(2-iodo-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890729
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid (CID 50894406) is 2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid is O=C(O)CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid?
The InChIKey is WPAZJCKWABFCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O8S/c18-14(19)9-16(11-6-2-1-5-10(11)15(20)21)26(24,25)13-8-4-3-7-12(13)17(22)23/h1-8H,9H2,(H,18,19)(H,20,21).
What are the key properties of 2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid?
2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid has a molecular weight of 380.33 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50894406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).