3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid

C19H15BrN2O6S2 — CID 4691254

IUPAC3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C19H15BrN2O6S2/c20-14-7-9-15(10-8-14)21-30(27,28)18-6-2-4-16(12-18)22-29(25,26)17-5-1-3-13(11-17)19(23)24/h1-12,21-22H,(H,23,24)
InChIKeyIATMCTKSUZOPPG-UHFFFAOYSA-N
MW511.38 g/mol
LogP3.75
Rot. Bonds7

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

3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 4691254) has the molecular formula C19H15BrN2O6S2 and a molecular weight of 511.38 g/mol. Its IUPAC name is 3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
PubChem CID4691254
Molecular FormulaC19H15BrN2O6S2
Molecular Weight511.38 g/mol
Exact Mass509.96
IUPAC Name3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C19H15BrN2O6S2/c20-14-7-9-15(10-8-14)21-30(27,28)18-6-2-4-16(12-18)22-29(25,26)17-5-1-3-13(11-17)19(23)24/h1-12,21-22H,(H,23,24)
InChIKeyIATMCTKSUZOPPG-UHFFFAOYSA-N
XLogP3.75
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]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 3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid (CID 4691254) is 3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1.
What is the InChIKey of 3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is IATMCTKSUZOPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O6S2/c20-14-7-9-15(10-8-14)21-30(27,28)18-6-2-4-16(12-18)22-29(25,26)17-5-1-3-13(11-17)19(23)24/h1-12,21-22H,(H,23,24).
What are the key properties of 3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid?
3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 511.38 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 4691254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).