2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid

C20H15N3O7S — CID 3761371

IUPAC2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H15N3O7S/c24-19(21-18-7-2-1-6-17(18)20(25)26)13-4-3-5-14(12-13)22-31(29,30)16-10-8-15(9-11-16)23(27)28/h1-12,22H,(H,21,24)(H,25,26)
InChIKeyGTBLCBPMFVKSFB-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.35
Rot. Bonds7

About 2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid

2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid (PubChem CID 3761371) has the molecular formula C20H15N3O7S and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid
PubChem CID3761371
Molecular FormulaC20H15N3O7S
Molecular Weight441.42 g/mol
Exact Mass441.06
IUPAC Name2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H15N3O7S/c24-19(21-18-7-2-1-6-17(18)20(25)26)13-4-3-5-14(12-13)22-31(29,30)16-10-8-15(9-11-16)23(27)28/h1-12,22H,(H,21,24)(H,25,26)
InChIKeyGTBLCBPMFVKSFB-UHFFFAOYSA-N
XLogP3.35
TPSA155.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.35
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'}

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Related Compounds

3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-(benzenesulfonamido)-N-(2-methoxy-5-nitrophenyl)benzamide
CID 19062366
2-[[3-[(3-chlorophenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 10296361
3-(benzenesulfonamido)-N-(2-hydroxyphenyl)benzamide
CID 35979337
3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
CID 1116085
2-[[3-(benzenesulfonamido)benzoyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 41466932
3-(benzenesulfonamido)-N-(2-methylphenyl)benzamide
CID 9341944
N,N-dimethyl-3-[(4-nitrophenyl)sulfonylamino]benzamide
CID 24629243
2-[[3-(benzenesulfonamido)benzoyl]amino]-N-prop-2-enylbenzamide
CID 41448837
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
N-butan-2-yl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzamide
CID 19062390
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid (CID 3761371) is 2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid?
The InChIKey is GTBLCBPMFVKSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O7S/c24-19(21-18-7-2-1-6-17(18)20(25)26)13-4-3-5-14(12-13)22-31(29,30)16-10-8-15(9-11-16)23(27)28/h1-12,22H,(H,21,24)(H,25,26).
What are the key properties of 2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid?
2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid has a molecular weight of 441.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 3761371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).