2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid

C13H17ClFNO4S — CID 120660622

IUPAC2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)c1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClFNO4S/c1-8(2)3-9(13(17)18)7-16-21(19,20)12-5-10(14)4-11(15)6-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyLWCRPKVGNCGEHV-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.50
Rot. Bonds7

About 2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid

2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid (PubChem CID 120660622) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid
PubChem CID120660622
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)c1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClFNO4S/c1-8(2)3-9(13(17)18)7-16-21(19,20)12-5-10(14)4-11(15)6-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyLWCRPKVGNCGEHV-UHFFFAOYSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(5-chloro-3-pyridinyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660469
2-[[(2,5-difluoro-4-methylphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660381
2-[(3-chloro-5-fluorophenyl)sulfonylamino]-4,4-difluorobutanoic acid
CID 154742191
(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828970
4-methyl-2-[[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 120660441
4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid
CID 120660695
4-methyl-2-[[(1-propan-2-ylpyrazol-4-yl)sulfonylamino]methyl]pentanoic acid
CID 120660544
4-methyl-2-[[(2-oxo-1H-quinolin-6-yl)sulfonylamino]methyl]pentanoic acid
CID 120660467
2-[[[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660555
2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 65221060
2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660620
2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122127958

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid (CID 120660622) is 2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNS(=O)(=O)c1cc(F)cc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid?
The InChIKey is LWCRPKVGNCGEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-8(2)3-9(13(17)18)7-16-21(19,20)12-5-10(14)4-11(15)6-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid?
2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid has a molecular weight of 337.80 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120660622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).