2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate

C22H16BrN2O6S- — CID 6981831

IUPAC2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)[O-])ccc2Br)cc1
InChIInChI=1S/C22H17BrN2O6S/c1-13(26)14-6-9-16(10-7-14)25-32(30,31)20-12-15(8-11-18(20)23)21(27)24-19-5-3-2-4-17(19)22(28)29/h2-12,25H,1H3,(H,24,27)(H,28,29)/p-1
InChIKeyTZRSMEIHUYUZPB-UHFFFAOYSA-M
MW516.35 g/mol
LogP3.07
Rot. Bonds7

About 2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate

2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate (PubChem CID 6981831) has the molecular formula C22H16BrN2O6S- and a molecular weight of 516.35 g/mol. Its IUPAC name is 2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate
PubChem CID6981831
Molecular FormulaC22H16BrN2O6S-
Molecular Weight516.35 g/mol
Exact Mass514.99
IUPAC Name2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)[O-])ccc2Br)cc1
InChIInChI=1S/C22H17BrN2O6S/c1-13(26)14-6-9-16(10-7-14)25-32(30,31)20-12-15(8-11-18(20)23)21(27)24-19-5-3-2-4-17(19)22(28)29/h2-12,25H,1H3,(H,24,27)(H,28,29)/p-1
InChIKeyTZRSMEIHUYUZPB-UHFFFAOYSA-M
XLogP3.07
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-bromo-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 1240120
4-[(4-acetylphenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)benzamide
CID 25348450
N-(2-acetylphenyl)-4-bromo-3-fluorobenzamide
CID 47421879
4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 6982972
3-[(3-acetylphenyl)sulfamoyl]-4-methyl-N-(2-methylphenyl)benzamide
CID 1081936
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 2229395
N-(4-bromo-3-chlorophenyl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 1252514
N-(4-acetylphenyl)-2-bromo-4-methylbenzenesulfonamide
CID 35506281
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
4-bromo-3-[(4-fluorophenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
CID 1237508
2-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate
CID 4200241

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate?
The IUPAC name of 2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate (CID 6981831) is 2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate.
What is the SMILES notation for 2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate?
The canonical SMILES for 2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate is CC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)[O-])ccc2Br)cc1.
What is the InChIKey of 2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate?
The InChIKey is TZRSMEIHUYUZPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17BrN2O6S/c1-13(26)14-6-9-16(10-7-14)25-32(30,31)20-12-15(8-11-18(20)23)21(27)24-19-5-3-2-4-17(19)22(28)29/h2-12,25H,1H3,(H,24,27)(H,28,29)/p-1.
What are the key properties of 2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate?
2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate has a molecular weight of 516.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-acetylphenyl)sulfamoyl]-4-bromobenzoyl]amino]benzoate is sourced from PubChem (CID 6981831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).