4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid

C13H18ClNO4S — CID 122068940

IUPAC4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1ccc(Cl)c(S(=O)(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C13H18ClNO4S/c1-9-4-5-10(14)11(8-9)20(18,19)15-13(2,3)7-6-12(16)17/h4-5,8,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyJXOLXGVCBKPSDY-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.57
Rot. Bonds6

About 4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid

4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 122068940) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID122068940
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1ccc(Cl)c(S(=O)(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C13H18ClNO4S/c1-9-4-5-10(14)11(8-9)20(18,19)15-13(2,3)7-6-12(16)17/h4-5,8,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyJXOLXGVCBKPSDY-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068939
N-tert-butyl-2-chloro-5-methylbenzenesulfonamide
CID 117064126
4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 106605335
3-[(2-chloro-5-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
CID 167942914
4-[(2,6-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 62044183
4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid
CID 122068751
3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 138044228
4-[(3-bromo-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068864
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
2-chloro-5-ethyl-N-(2-methylpentan-2-yl)benzenesulfonamide
CID 167068186
2-[(2-chloro-4-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 79793090
4-[(4-chloro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112701096

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 122068940) is 4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid is Cc1ccc(Cl)c(S(=O)(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is JXOLXGVCBKPSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9-4-5-10(14)11(8-9)20(18,19)15-13(2,3)7-6-12(16)17/h4-5,8,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid?
4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 319.81 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-methylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122068940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).