(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid

C12H15ClFNO4S — CID 61154149

IUPAC(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C12H15ClFNO4S/c1-7(2)5-10(12(16)17)15-20(18,19)11-4-3-8(14)6-9(11)13/h3-4,6-7,10,15H,5H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyZDXOHBGEPBRCQX-JTQLQIEISA-N
MW323.77 g/mol
LogP2.26
Rot. Bonds6

About (2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid

(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 61154149) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID61154149
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C12H15ClFNO4S/c1-7(2)5-10(12(16)17)15-20(18,19)11-4-3-8(14)6-9(11)13/h3-4,6-7,10,15H,5H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyZDXOHBGEPBRCQX-JTQLQIEISA-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

(2R)-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828960
(2R)-2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 122069288
5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 43245034
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
(2S,3R)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935327
2-chloro-4-fluoro-N-[(4R)-5-hydroxy-2-methylheptan-4-yl]benzenesulfonamide
CID 68835906
(2R)-2-[(6-chloro-2,3-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 122069300
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 43361242
(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828970
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid (CID 61154149) is (2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid is CC(C)C[C@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is ZDXOHBGEPBRCQX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-7(2)5-10(12(16)17)15-20(18,19)11-4-3-8(14)6-9(11)13/h3-4,6-7,10,15H,5H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-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)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61154149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).