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

C14H20BrNO4S — CID 65266499

IUPAC3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
SMILESCc1cc(S(=O)(=O)NC(C)(C)C(C)(C)C(=O)O)ccc1Br
InChIInChI=1S/C14H20BrNO4S/c1-9-8-10(6-7-11(9)15)21(19,20)16-14(4,5)13(2,3)12(17)18/h6-8,16H,1-5H3,(H,17,18)
InChIKeyCGXYLPFIKGTYIF-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.93
Rot. Bonds5

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

3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65266499) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65266499
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
SMILESCc1cc(S(=O)(=O)NC(C)(C)C(C)(C)C(=O)O)ccc1Br
InChIInChI=1S/C14H20BrNO4S/c1-9-8-10(6-7-11(9)15)21(19,20)16-14(4,5)13(2,3)12(17)18/h6-8,16H,1-5H3,(H,17,18)
InChIKeyCGXYLPFIKGTYIF-UHFFFAOYSA-N
XLogP2.93
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65265968
4-bromo-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7938230
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65266269
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65265927
N-(2-amino-2-methylpropyl)-4-bromo-3-methylbenzenesulfonamide
CID 115303618
2,2,3-trimethyl-3-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
CID 65266303
4-bromo-N-(4-tert-butylphenyl)-3-methylbenzenesulfonamide
CID 7938742
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-methylacetamide
CID 9302289
4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide
CID 113318758
3-bromo-4-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106546665
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540369
(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid (CID 65266499) is 3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid is Cc1cc(S(=O)(=O)NC(C)(C)C(C)(C)C(=O)O)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is CGXYLPFIKGTYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-9-8-10(6-7-11(9)15)21(19,20)16-14(4,5)13(2,3)12(17)18/h6-8,16H,1-5H3,(H,17,18).
What are the key properties of 3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid?
3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 378.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).