2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid

C15H23NO4S — CID 79790236

IUPAC2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCCC(C)c1ccc(S(=O)(=O)NC(C)(CC)C(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-5-11(3)12-7-9-13(10-8-12)21(19,20)16-15(4,6-2)14(17)18/h7-11,16H,5-6H2,1-4H3,(H,17,18)
InChIKeyNSVFIJNICMKEKD-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.73
Rot. Bonds7

About 2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid

2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 79790236) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid
PubChem CID79790236
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCCC(C)c1ccc(S(=O)(=O)NC(C)(CC)C(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-5-11(3)12-7-9-13(10-8-12)21(19,20)16-15(4,6-2)14(17)18/h7-11,16H,5-6H2,1-4H3,(H,17,18)
InChIKeyNSVFIJNICMKEKD-UHFFFAOYSA-N
XLogP2.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263423
2-[(3,5-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 79792778
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
2-[(6-cyano-3-pyridinyl)sulfonylamino]-2-methylbutanoic acid
CID 114612954
N-(2-amino-2-methylpropyl)-4-butan-2-ylbenzenesulfonamide;hydrochloride
CID 119987953
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
2-(2,2-dimethylpropylsulfonylamino)-2-methylbutanoic acid
CID 79792159
4-butan-2-yl-N-[1-(4-tert-butylphenyl)ethyl]benzenesulfonamide
CID 22772316
2-methyl-2-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 79792160

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid (CID 79790236) is 2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid is CCC(C)c1ccc(S(=O)(=O)NC(C)(CC)C(=O)O)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is NSVFIJNICMKEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-11(3)12-7-9-13(10-8-12)21(19,20)16-15(4,6-2)14(17)18/h7-11,16H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid?
2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79790236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).