2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid

C13H18BrNO4S — CID 79807344

IUPAC2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NS(=O)(=O)c1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-4-13(5-2,12(16)17)15-20(18,19)11-7-6-9(3)8-10(11)14/h6-8,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyOCDRDSXTPSWZPB-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.68
Rot. Bonds6

About 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid

2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid (PubChem CID 79807344) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid
PubChem CID79807344
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NS(=O)(=O)c1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-4-13(5-2,12(16)17)15-20(18,19)11-7-6-9(3)8-10(11)14/h6-8,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyOCDRDSXTPSWZPB-UHFFFAOYSA-N
XLogP2.68
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 65042425
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790460
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
CID 63888396
2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid
CID 43361648
2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
CID 103463984
2-ethyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]butanoic acid
CID 79807028
2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79806712
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43132336
2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 79793090
3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid
CID 62518923
2-[(2,4-dibromophenyl)sulfonylamino]-2-methylpentanoic acid
CID 60824677
2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid (CID 79807344) is 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid is CCC(CC)(NS(=O)(=O)c1ccc(C)cc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid?
The InChIKey is OCDRDSXTPSWZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-4-13(5-2,12(16)17)15-20(18,19)11-7-6-9(3)8-10(11)14/h6-8,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid?
2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79807344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).