methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate

C13H17ClFNO4S — CID 43431070

IUPACmethyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate
SMILESCCCC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)OC
InChIInChI=1S/C13H17ClFNO4S/c1-4-7-13(2,12(17)20-3)16-21(18,19)11-6-5-9(15)8-10(11)14/h5-6,8,16H,4,7H2,1-3H3
InChIKeyJTIGPVKDWXMVER-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.49
Rot. Bonds6

About methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate

methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate (PubChem CID 43431070) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate
PubChem CID43431070
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Namemethyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate
SMILESCCCC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)OC
InChIInChI=1S/C13H17ClFNO4S/c1-4-7-13(2,12(17)20-3)16-21(18,19)11-6-5-9(15)8-10(11)14/h5-6,8,16H,4,7H2,1-3H3
InChIKeyJTIGPVKDWXMVER-UHFFFAOYSA-N
XLogP2.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate (CID 43431070) is methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate is CCCC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate?
The InChIKey is JTIGPVKDWXMVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-4-7-13(2,12(17)20-3)16-21(18,19)11-6-5-9(15)8-10(11)14/h5-6,8,16H,4,7H2,1-3H3.
What are the key properties of methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate?
methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate has a molecular weight of 337.80 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpentanoate is sourced from PubChem (CID 43431070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).