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

C12H15ClFNO4S — CID 43619223

IUPAC2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C12H15ClFNO4S/c1-3-6-12(2,11(16)17)15-20(18,19)10-5-4-8(14)7-9(10)13/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyOOJFYRFMDJMSSZ-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.40
Rot. Bonds6

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

2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid (PubChem CID 43619223) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid
PubChem CID43619223
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C12H15ClFNO4S/c1-3-6-12(2,11(16)17)15-20(18,19)10-5-4-8(14)7-9(10)13/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyOOJFYRFMDJMSSZ-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid (CID 43619223) is 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid is CCCC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid?
The InChIKey is OOJFYRFMDJMSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-3-6-12(2,11(16)17)15-20(18,19)10-5-4-8(14)7-9(10)13/h4-5,7,15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid?
2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid has a molecular weight of 323.77 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid is sourced from PubChem (CID 43619223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).