3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid

C12H14ClF2NO4S — CID 167942914

IUPAC3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
SMILESCc1ccc(Cl)c(S(=O)(=O)NC(C)(CC(=O)O)C(F)F)c1
InChIInChI=1S/C12H14ClF2NO4S/c1-7-3-4-8(13)9(5-7)21(19,20)16-12(2,11(14)15)6-10(17)18/h3-5,11,16H,6H2,1-2H3,(H,17,18)
InChIKeyVOIOIJDCCHMXGS-UHFFFAOYSA-N
MW341.76 g/mol
LogP2.43
Rot. Bonds6

About 3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid

3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid (PubChem CID 167942914) has the molecular formula C12H14ClF2NO4S and a molecular weight of 341.76 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
PubChem CID167942914
Molecular FormulaC12H14ClF2NO4S
Molecular Weight341.76 g/mol
Exact Mass341.03
IUPAC Name3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
SMILESCc1ccc(Cl)c(S(=O)(=O)NC(C)(CC(=O)O)C(F)F)c1
InChIInChI=1S/C12H14ClF2NO4S/c1-7-3-4-8(13)9(5-7)21(19,20)16-12(2,11(14)15)6-10(17)18/h3-5,11,16H,6H2,1-2H3,(H,17,18)
InChIKeyVOIOIJDCCHMXGS-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid?
The IUPAC name of 3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid (CID 167942914) is 3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid is Cc1ccc(Cl)c(S(=O)(=O)NC(C)(CC(=O)O)C(F)F)c1.
What is the InChIKey of 3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid?
The InChIKey is VOIOIJDCCHMXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO4S/c1-7-3-4-8(13)9(5-7)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-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid?
3-[(2-chloro-5-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-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid is sourced from PubChem (CID 167942914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).