(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid

C12H15ClFNO4S — CID 103862725

IUPAC(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H15ClFNO4S/c1-3-7(2)11(12(16)17)15-20(18,19)10-6-8(14)4-5-9(10)13/h4-7,11,15H,3H2,1-2H3,(H,16,17)/t7-,11-/m0/s1
InChIKeyINQJYLUYPAIQAX-CPCISQLKSA-N
MW323.77 g/mol
LogP2.26
Rot. Bonds6

About (2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid

(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 103862725) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is (2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID103862725
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H15ClFNO4S/c1-3-7(2)11(12(16)17)15-20(18,19)10-6-8(14)4-5-9(10)13/h4-7,11,15H,3H2,1-2H3,(H,16,17)/t7-,11-/m0/s1
InChIKeyINQJYLUYPAIQAX-CPCISQLKSA-N
XLogP2.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 114517798
2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 139021759
2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 154800673
(2R)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]propanoic acid
CID 103862701
2-[(2-chloro-5-fluorophenyl)sulfonylamino]pentanoic acid
CID 104739176
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
(2S,3R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935327
3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate
CID 2327733
(2S,3S)-2-[(2-bromo-5-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 120666169
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173816

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid (CID 103862725) is (2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NS(=O)(=O)c1cc(F)ccc1Cl)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is INQJYLUYPAIQAX-CPCISQLKSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-3-7(2)11(12(16)17)15-20(18,19)10-6-8(14)4-5-9(10)13/h4-7,11,15H,3H2,1-2H3,(H,16,17)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 323.77 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 103862725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).