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

C21H17BrN2O5S — CID 1240120

IUPAC2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2Br)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-13-6-9-15(10-7-13)24-30(28,29)19-12-14(8-11-17(19)22)20(25)23-18-5-3-2-4-16(18)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27)
InChIKeySKGKEBUDJVJJDK-UHFFFAOYSA-N
MW489.35 g/mol
LogP4.51
Rot. Bonds6

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

2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid (PubChem CID 1240120) has the molecular formula C21H17BrN2O5S and a molecular weight of 489.35 g/mol. Its IUPAC name is 2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
PubChem CID1240120
Molecular FormulaC21H17BrN2O5S
Molecular Weight489.35 g/mol
Exact Mass488.00
IUPAC Name2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2Br)cc1
InChIInChI=1S/C21H17BrN2O5S/c1-13-6-9-15(10-7-13)24-30(28,29)19-12-14(8-11-17(19)22)20(25)23-18-5-3-2-4-16(18)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27)
InChIKeySKGKEBUDJVJJDK-UHFFFAOYSA-N
XLogP4.51
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate
CID 6981831
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 2229395
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 126413495
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 35274603
2-[[2-chloro-5-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 1356310
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(2-propan-2-ylphenyl)benzamide
CID 126411653
2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
CID 1378927
2-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzamide
CID 53279919
N-(4-bromo-3-chlorophenyl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 1252514
N-(2-benzoyl-4-bromophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043946
4-chloro-N-(2,4-dimethylphenyl)-3-(phenylsulfamoyl)benzamide
CID 4655092
2-[(3,5-dimethylbenzoyl)amino]benzoic acid
CID 16771715

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid (CID 1240120) is 2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid is Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2Br)cc1.
What is the InChIKey of 2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
The InChIKey is SKGKEBUDJVJJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O5S/c1-13-6-9-15(10-7-13)24-30(28,29)19-12-14(8-11-17(19)22)20(25)23-18-5-3-2-4-16(18)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid?
2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid has a molecular weight of 489.35 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1240120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).