2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid

C20H15BrN2O5S — CID 1087370

IUPAC2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C20H15BrN2O5S/c21-14-8-10-15(11-9-14)23-29(27,28)16-5-3-4-13(12-16)19(24)22-18-7-2-1-6-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26)
InChIKeyVGYMXXSTOKFWQQ-UHFFFAOYSA-N
MW475.32 g/mol
LogP4.20
Rot. Bonds6

About 2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid

2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid (PubChem CID 1087370) has the molecular formula C20H15BrN2O5S and a molecular weight of 475.32 g/mol. Its IUPAC name is 2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid
PubChem CID1087370
Molecular FormulaC20H15BrN2O5S
Molecular Weight475.32 g/mol
Exact Mass473.99
IUPAC Name2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C20H15BrN2O5S/c21-14-8-10-15(11-9-14)23-29(27,28)16-5-3-4-13(12-16)19(24)22-18-7-2-1-6-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26)
InChIKeyVGYMXXSTOKFWQQ-UHFFFAOYSA-N
XLogP4.20
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid (CID 1087370) is 2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The InChIKey is VGYMXXSTOKFWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O5S/c21-14-8-10-15(11-9-14)23-29(27,28)16-5-3-4-13(12-16)19(24)22-18-7-2-1-6-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26).
What are the key properties of 2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid?
2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid has a molecular weight of 475.32 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-bromophenyl)sulfamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1087370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).