(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid

C12H16ClNO4S — CID 6541721

IUPAC(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/t8-,11+/m1/s1
InChIKeyLFULISIPSBADSX-KCJUWKMLSA-N
MW305.78 g/mol
LogP2.12
Rot. Bonds6

About (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid

(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 6541721) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID6541721
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/t8-,11+/m1/s1
InChIKeyLFULISIPSBADSX-KCJUWKMLSA-N
XLogP2.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173826
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
(2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid
CID 119418115
4-chloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 87610028
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
(2S,3S)-2-[(2-bromo-5-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 120666169
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173816
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid (CID 6541721) is (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is LFULISIPSBADSX-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid?
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 305.78 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 6541721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).