methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate

C13H17F2NO4S — CID 43431089

IUPACmethyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate
SMILESCCCC(C)(NS(=O)(=O)c1c(F)cccc1F)C(=O)OC
InChIInChI=1S/C13H17F2NO4S/c1-4-8-13(2,12(17)20-3)16-21(18,19)11-9(14)6-5-7-10(11)15/h5-7,16H,4,8H2,1-3H3
InChIKeyKYPKMARUYZUVJX-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.97
Rot. Bonds6

About methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate

methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate (PubChem CID 43431089) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate
PubChem CID43431089
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Namemethyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate
SMILESCCCC(C)(NS(=O)(=O)c1c(F)cccc1F)C(=O)OC
InChIInChI=1S/C13H17F2NO4S/c1-4-8-13(2,12(17)20-3)16-21(18,19)11-9(14)6-5-7-10(11)15/h5-7,16H,4,8H2,1-3H3
InChIKeyKYPKMARUYZUVJX-UHFFFAOYSA-N
XLogP1.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate (CID 43431089) is methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate is CCCC(C)(NS(=O)(=O)c1c(F)cccc1F)C(=O)OC.
What is the InChIKey of methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate?
The InChIKey is KYPKMARUYZUVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-4-8-13(2,12(17)20-3)16-21(18,19)11-9(14)6-5-7-10(11)15/h5-7,16H,4,8H2,1-3H3.
What are the key properties of methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate?
methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate has a molecular weight of 321.35 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-difluorophenyl)sulfonylamino]-2-methylpentanoate is sourced from PubChem (CID 43431089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).