2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid

C13H18ClNO4S — CID 43361242

IUPAC2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C13H18ClNO4S/c1-8(2)7-11(13(16)17)15-20(18,19)12-6-4-5-10(14)9(12)3/h4-6,8,11,15H,7H2,1-3H3,(H,16,17)
InChIKeySXXVIECHMYIYBW-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.43
Rot. Bonds6

About 2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid

2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 43361242) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID43361242
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C13H18ClNO4S/c1-8(2)7-11(13(16)17)15-20(18,19)12-6-4-5-10(14)9(12)3/h4-6,8,11,15H,7H2,1-3H3,(H,16,17)
InChIKeySXXVIECHMYIYBW-UHFFFAOYSA-N
XLogP2.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906681
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010898
3-[(3-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361690
(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149
(2R)-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828960
3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylbenzenesulfonamide
CID 65314246
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylbenzenesulfonamide
CID 103825635

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 43361242) is 2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid is Cc1c(Cl)cccc1S(=O)(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is SXXVIECHMYIYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-8(2)7-11(13(16)17)15-20(18,19)12-6-4-5-10(14)9(12)3/h4-6,8,11,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 319.81 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 43361242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).