2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid

C20H16N2O4S — CID 66787006

IUPAC2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16N2O4S/c23-20(24)17-13-7-8-14-18(17)21-19(15-9-3-1-4-10-15)22-27(25,26)16-11-5-2-6-12-16/h1-14H,(H,21,22)(H,23,24)
InChIKeyRPOVDDOSDUSKCP-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.63
Rot. Bonds5

About 2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid

2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid (PubChem CID 66787006) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid
PubChem CID66787006
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16N2O4S/c23-20(24)17-13-7-8-14-18(17)21-19(15-9-3-1-4-10-15)22-27(25,26)16-11-5-2-6-12-16/h1-14H,(H,21,22)(H,23,24)
InChIKeyRPOVDDOSDUSKCP-UHFFFAOYSA-N
XLogP3.63
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenesulfonyl)-N-(4-chlorophenyl)benzenecarboximidamide
CID 6387422
N'-(benzenesulfonyl)-N-(4-iodophenyl)benzenecarboximidamide
CID 4704503
N'-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 2331143
N'-(4-bromophenyl)sulfonyl-N-(2-iodophenyl)benzenecarboximidamide
CID 46368553
N'-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 6195854
N-(6-acetyl-1,3-benzodioxol-5-yl)-N'-(benzenesulfonyl)benzenecarboximidamide
CID 6257393
4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoic acid
CID 6156703
N'-(benzenesulfonyl)-N-(2-methylquinolin-4-yl)benzenecarboximidamide
CID 4564027
N'-(benzenesulfonyl)-N-(4-hydroxy-2,3,5,6-tetramethylphenyl)benzenecarboximidamide
CID 134879097
N'-(benzenesulfonyl)-4-chloro-N-(2-nitrophenyl)benzenecarboximidamide
CID 3445258
N'-(benzenesulfonyl)-4-fluoro-N-phenylbenzenecarboximidamide
CID 2177177
CID 170843062
CID 170843062

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid?
The IUPAC name of 2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid (CID 66787006) is 2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid?
The canonical SMILES for 2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid?
The InChIKey is RPOVDDOSDUSKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c23-20(24)17-13-7-8-14-18(17)21-19(15-9-3-1-4-10-15)22-27(25,26)16-11-5-2-6-12-16/h1-14H,(H,21,22)(H,23,24).
What are the key properties of 2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid?
2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid has a molecular weight of 380.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 66787006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).