4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid

C12H16BrNO4S — CID 80540369

IUPAC4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(C)C(=O)O)ccc1Br
InChIInChI=1S/C12H16BrNO4S/c1-8(12(15)16)5-6-14-19(17,18)10-3-4-11(13)9(2)7-10/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyHEQJIOSQZDFCFN-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.15
Rot. Bonds6

About 4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid

4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 80540369) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
PubChem CID80540369
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(C)C(=O)O)ccc1Br
InChIInChI=1S/C12H16BrNO4S/c1-8(12(15)16)5-6-14-19(17,18)10-3-4-11(13)9(2)7-10/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyHEQJIOSQZDFCFN-UHFFFAOYSA-N
XLogP2.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-methyl-N-propylbenzenesulfonamide
CID 2439945
(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
4-bromo-N-[(2S)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 51681214
4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540438
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189603
4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540255
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141460
4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606030
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
2-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81078037
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-methylacetamide
CID 9302289

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid (CID 80540369) is 4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid is Cc1cc(S(=O)(=O)NCCC(C)C(=O)O)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is HEQJIOSQZDFCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-8(12(15)16)5-6-14-19(17,18)10-3-4-11(13)9(2)7-10/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid?
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 350.23 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80540369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).