2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid

C12H16ClNO4S — CID 79793090

IUPAC2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCCC(C)(NS(=O)(=O)c1ccc(C)cc1Cl)C(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-4-12(3,11(15)16)14-19(17,18)10-6-5-8(2)7-9(10)13/h5-7,14H,4H2,1-3H3,(H,15,16)
InChIKeyUFVXQEGLMFRRSR-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.18
Rot. Bonds5

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

2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 79793090) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid
PubChem CID79793090
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCCC(C)(NS(=O)(=O)c1ccc(C)cc1Cl)C(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-4-12(3,11(15)16)14-19(17,18)10-6-5-8(2)7-9(10)13/h5-7,14H,4H2,1-3H3,(H,15,16)
InChIKeyUFVXQEGLMFRRSR-UHFFFAOYSA-N
XLogP2.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 79793309
2-[(3,5-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 79792778
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpentanoic acid
CID 43619191
2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79807344
3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid
CID 43242416
N'-(2-chloro-4-methylphenyl)sulfonylbenzohydrazide
CID 32673196
N'-(2-chloro-4-methylphenyl)sulfonyl-2-methylpropanehydrazide
CID 24629157
N-butan-2-yl-2-chloro-4-methylbenzenesulfonamide
CID 47142063
N-[2-[(2-chloro-4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 32675868
methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate
CID 43431070
(2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935068
3-[(2-chloro-4-methylphenyl)sulfonylamino]-4-methylbenzoic acid
CID 32673907

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid (CID 79793090) is 2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid is CCC(C)(NS(=O)(=O)c1ccc(C)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is UFVXQEGLMFRRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-4-12(3,11(15)16)14-19(17,18)10-6-5-8(2)7-9(10)13/h5-7,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid?
2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 305.78 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79793090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).