4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid

C20H17BN2O7S — CID 52940007

IUPAC4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(B(O)O)c3)c2)cc1
InChIInChI=1S/C20H17BN2O7S/c24-19(13-7-9-14(10-8-13)20(25)26)22-16-4-2-6-18(12-16)31(29,30)23-17-5-1-3-15(11-17)21(27)28/h1-12,23,27-28H,(H,22,24)(H,25,26)
InChIKeyOWDIKGPDYLATDV-UHFFFAOYSA-N
MW440.24 g/mol
LogP1.12
Rot. Bonds7

About 4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid

4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid (PubChem CID 52940007) has the molecular formula C20H17BN2O7S and a molecular weight of 440.24 g/mol. Its IUPAC name is 4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid
PubChem CID52940007
Molecular FormulaC20H17BN2O7S
Molecular Weight440.24 g/mol
Exact Mass440.08
IUPAC Name4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(B(O)O)c3)c2)cc1
InChIInChI=1S/C20H17BN2O7S/c24-19(13-7-9-14(10-8-13)20(25)26)22-16-4-2-6-18(12-16)31(29,30)23-17-5-1-3-15(11-17)21(27)28/h1-12,23,27-28H,(H,22,24)(H,25,26)
InChIKeyOWDIKGPDYLATDV-UHFFFAOYSA-N
XLogP1.12
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid (CID 52940007) is 4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(B(O)O)c3)c2)cc1.
What is the InChIKey of 4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is OWDIKGPDYLATDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BN2O7S/c24-19(13-7-9-14(10-8-13)20(25)26)22-16-4-2-6-18(12-16)31(29,30)23-17-5-1-3-15(11-17)21(27)28/h1-12,23,27-28H,(H,22,24)(H,25,26).
What are the key properties of 4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid?
4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 440.24 g/mol, XLogP of 1.12, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-boronophenyl)sulfamoyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 52940007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).