N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

C14H17F3N2O3S — CID 136542145

IUPACN-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
SMILESCC(NS(C)(=O)=O)C(=O)N1CCC(F)(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H17F3N2O3S/c1-9(18-23(2,21)22)13(20)19-4-3-14(17,8-19)10-5-11(15)7-12(16)6-10/h5-7,9,18H,3-4,8H2,1-2H3
InChIKeyLXEDIVDYTOXWMW-UHFFFAOYSA-N
MW350.36 g/mol
LogP1.30
Rot. Bonds4

About N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (PubChem CID 136542145) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
PubChem CID136542145
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC NameN-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
SMILESCC(NS(C)(=O)=O)C(=O)N1CCC(F)(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C14H17F3N2O3S/c1-9(18-23(2,21)22)13(20)19-4-3-14(17,8-19)10-5-11(15)7-12(16)6-10/h5-7,9,18H,3-4,8H2,1-2H3
InChIKeyLXEDIVDYTOXWMW-UHFFFAOYSA-N
XLogP1.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The IUPAC name of N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (CID 136542145) is N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is CC(NS(C)(=O)=O)C(=O)N1CCC(F)(c2cc(F)cc(F)c2)C1.
What is the InChIKey of N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The InChIKey is LXEDIVDYTOXWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-9(18-23(2,21)22)13(20)19-4-3-14(17,8-19)10-5-11(15)7-12(16)6-10/h5-7,9,18H,3-4,8H2,1-2H3.
What are the key properties of N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide has a molecular weight of 350.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,5-difluorophenyl)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is sourced from PubChem (CID 136542145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).