(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid

C12H15Cl2NO4S — CID 61173816

IUPAC(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO4S/c1-3-7(2)10(12(16)17)15-20(18,19)11-8(13)5-4-6-9(11)14/h4-7,10,15H,3H2,1-2H3,(H,16,17)/t7?,10-/m0/s1
InChIKeySYBHSYFOQLCUKW-MHPPCMCBSA-N
MW340.23 g/mol
LogP2.77
Rot. Bonds6

About (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid

(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 61173816) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID61173816
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO4S/c1-3-7(2)10(12(16)17)15-20(18,19)11-8(13)5-4-6-9(11)14/h4-7,10,15H,3H2,1-2H3,(H,16,17)/t7?,10-/m0/s1
InChIKeySYBHSYFOQLCUKW-MHPPCMCBSA-N
XLogP2.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
(2R)-2-[(2-bromo-6-chlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 120782373
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 103862725
2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 139021759
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanoic acid
CID 61173993
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 43081296
(2S,3S)-2-[(2-bromo-5-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 120666169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid (CID 61173816) is (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid is CCC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is SYBHSYFOQLCUKW-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c1-3-7(2)10(12(16)17)15-20(18,19)11-8(13)5-4-6-9(11)14/h4-7,10,15H,3H2,1-2H3,(H,16,17)/t7?,10-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid?
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 340.23 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61173816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).