3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid

C12H14ClF2NO4S — CID 166288413

IUPAC3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)NC(C)(CC(=O)O)C(F)F
InChIInChI=1S/C12H14ClF2NO4S/c1-7-5-8(13)3-4-9(7)21(19,20)16-12(2,11(14)15)6-10(17)18/h3-5,11,16H,6H2,1-2H3,(H,17,18)
InChIKeyBGNQSZFZDSMIQE-UHFFFAOYSA-N
MW341.76 g/mol
LogP2.43
Rot. Bonds6

About 3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid

3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid (PubChem CID 166288413) has the molecular formula C12H14ClF2NO4S and a molecular weight of 341.76 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
PubChem CID166288413
Molecular FormulaC12H14ClF2NO4S
Molecular Weight341.76 g/mol
Exact Mass341.03
IUPAC Name3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)NC(C)(CC(=O)O)C(F)F
InChIInChI=1S/C12H14ClF2NO4S/c1-7-5-8(13)3-4-9(7)21(19,20)16-12(2,11(14)15)6-10(17)18/h3-5,11,16H,6H2,1-2H3,(H,17,18)
InChIKeyBGNQSZFZDSMIQE-UHFFFAOYSA-N
XLogP2.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
CID 167942914
3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 64700558
3-[(4-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43361136
2-[(4-chloro-2-methylphenyl)sulfonylamino]oxyacetic acid
CID 61062135
N-(1-amino-2-methylpropan-2-yl)-4-chloro-2-methylbenzenesulfonamide
CID 63194541
4-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 64557435
4,4-difluoro-3-[(2-methoxythiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
CID 167954729
N-(1-amino-2-methylpropan-2-yl)-4-chloro-2-methylbenzenesulfonamide;hydrochloride
CID 119975810
2-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43470023
4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715590
2-[(4-chloro-2-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244229

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid?
The IUPAC name of 3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid (CID 166288413) is 3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid?
The canonical SMILES for 3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid is Cc1cc(Cl)ccc1S(=O)(=O)NC(C)(CC(=O)O)C(F)F.
What is the InChIKey of 3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid?
The InChIKey is BGNQSZFZDSMIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO4S/c1-7-5-8(13)3-4-9(7)21(19,20)16-12(2,11(14)15)6-10(17)18/h3-5,11,16H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid?
3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid has a molecular weight of 341.76 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid is sourced from PubChem (CID 166288413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).