4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid

C12H15BrClNO4S — CID 106605335

IUPAC4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClNO4S/c1-12(2,6-5-11(16)17)15-20(18,19)8-3-4-10(14)9(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyBACJXSILVXTKQT-UHFFFAOYSA-N
MW384.68 g/mol
LogP3.02
Rot. Bonds6

About 4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid

4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 106605335) has the molecular formula C12H15BrClNO4S and a molecular weight of 384.68 g/mol. Its IUPAC name is 4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID106605335
Molecular FormulaC12H15BrClNO4S
Molecular Weight384.68 g/mol
Exact Mass382.96
IUPAC Name4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClNO4S/c1-12(2,6-5-11(16)17)15-20(18,19)8-3-4-10(14)9(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyBACJXSILVXTKQT-UHFFFAOYSA-N
XLogP3.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.68
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 106606276
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
3-bromo-N-tert-butyl-4-chlorobenzenesulfonamide
CID 106545074
4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068940
3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid
CID 106605247
3-bromo-4-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106546665
4-[(4-fluoro-3-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068854
4-[(2,6-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 62044183
4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068939
4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068864
3-bromo-4-chloro-N-(3-hydroxy-2-methylbutan-2-yl)benzenesulfonamide
CID 106606381
4-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122068851

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid (CID 106605335) is 4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NS(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is BACJXSILVXTKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO4S/c1-12(2,6-5-11(16)17)15-20(18,19)8-3-4-10(14)9(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid?
4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 384.68 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 106605335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).