5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid

C17H16BrNO5S — CID 75454534

IUPAC5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCC(=O)c1cc(Br)ccc1NS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C17H16BrNO5S/c1-9-6-10(2)16(8-13(9)17(21)22)25(23,24)19-15-5-4-12(18)7-14(15)11(3)20/h4-8,19H,1-3H3,(H,21,22)
InChIKeyPTQNIAMSHGBOBG-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.77
Rot. Bonds5

About 5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid

5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid (PubChem CID 75454534) has the molecular formula C17H16BrNO5S and a molecular weight of 426.29 g/mol. Its IUPAC name is 5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid
PubChem CID75454534
Molecular FormulaC17H16BrNO5S
Molecular Weight426.29 g/mol
Exact Mass424.99
IUPAC Name5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCC(=O)c1cc(Br)ccc1NS(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C17H16BrNO5S/c1-9-6-10(2)16(8-13(9)17(21)22)25(23,24)19-15-5-4-12(18)7-14(15)11(3)20/h4-8,19H,1-3H3,(H,21,22)
InChIKeyPTQNIAMSHGBOBG-UHFFFAOYSA-N
XLogP3.77
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 44720028
2-{[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}benzoic acid
CID 2239280
5-Bromo-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
CID 76325569
2,4-Dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 13380618
2-(5-Tert-butyl-2,3-dimethylbenzenesulfonamido)benzoic acid
CID 1305694
2-(5-Tert-butyl-2-methylbenzenesulfonamido)benzoic acid
CID 2360625
2-Benzenesulfonamido-5-bromobenzoic acid
CID 45465070
2,4-Dimethyl-5-[[2-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]benzoic acid
CID 72125554
5-Bromo-2-[[4-(4-methylphenyl)phenyl]sulfonylamino]benzoic acid
CID 171346142
5-Bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid
CID 171350889
3-Bromo-2-fluoro-6-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 164675171
2-{[(2,4,5-Trimethylphenyl)sulfonyl]amino}benzoic acid
CID 970440

Frequently Asked Questions

What is the IUPAC name of 5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid (CID 75454534) is 5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid is CC(=O)c1cc(Br)ccc1NS(=O)(=O)c1cc(C(=O)O)c(C)cc1C.
What is the InChIKey of 5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid?
The InChIKey is PTQNIAMSHGBOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5S/c1-9-6-10(2)16(8-13(9)17(21)22)25(23,24)19-15-5-4-12(18)7-14(15)11(3)20/h4-8,19H,1-3H3,(H,21,22).
What are the key properties of 5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid?
5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid has a molecular weight of 426.29 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-acetyl-4-bromophenyl)sulfamoyl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 75454534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).