4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid

C12H14BrNO5S — CID 115382213

IUPAC4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H14BrNO5S/c1-7(2)14-11(15)6-20(18,19)10-5-8(13)3-4-9(10)12(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQWMXWUGBIGWDSK-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.45
Rot. Bonds5

About 4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid

4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid (PubChem CID 115382213) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
PubChem CID115382213
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
SMILESCC(C)NC(=O)CS(=O)(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H14BrNO5S/c1-7(2)14-11(15)6-20(18,19)10-5-8(13)3-4-9(10)12(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQWMXWUGBIGWDSK-UHFFFAOYSA-N
XLogP1.45
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichloro-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 43323433
3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 79187231
4-bromo-2-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 115382215
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 24703260
4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid
CID 115382147
4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 116521917
2-bromo-5-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323148
4-bromo-2-[2-(propan-2-ylcarbamoyl)butanoyl]benzoic acid
CID 170987049
2-(4-bromo-2-methylanilino)-N-propan-2-ylacetamide
CID 28572367
2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid
CID 62625736
2-(4-bromoanilino)-N-propan-2-ylacetamide
CID 17401945
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 116528263

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The IUPAC name of 4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid (CID 115382213) is 4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid is CC(C)NC(=O)CS(=O)(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
The InChIKey is QWMXWUGBIGWDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-7(2)14-11(15)6-20(18,19)10-5-8(13)3-4-9(10)12(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid?
4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid has a molecular weight of 364.22 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid is sourced from PubChem (CID 115382213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).