N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide

C9H16F2N2O3S — CID 118102575

IUPACN-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide
SMILESCCS(=O)(=O)CCC(=O)NC1CNCC1(F)F
InChIInChI=1S/C9H16F2N2O3S/c1-2-17(15,16)4-3-8(14)13-7-5-12-6-9(7,10)11/h7,12H,2-6H2,1H3,(H,13,14)
InChIKeyJTGWIHPFPBRTDF-UHFFFAOYSA-N
MW270.30 g/mol
LogP-0.47
Rot. Bonds5

About N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide

N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide (PubChem CID 118102575) has the molecular formula C9H16F2N2O3S and a molecular weight of 270.30 g/mol. Its IUPAC name is N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide.

Molecular Properties

Compound NameN-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide
PubChem CID118102575
Molecular FormulaC9H16F2N2O3S
Molecular Weight270.30 g/mol
Exact Mass270.08
IUPAC NameN-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide
SMILESCCS(=O)(=O)CCC(=O)NC1CNCC1(F)F
InChIInChI=1S/C9H16F2N2O3S/c1-2-17(15,16)4-3-8(14)13-7-5-12-6-9(7,10)11/h7,12H,2-6H2,1H3,(H,13,14)
InChIKeyJTGWIHPFPBRTDF-UHFFFAOYSA-N
XLogP-0.47
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide?
The IUPAC name of N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide (CID 118102575) is N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide.
What is the SMILES notation for N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide?
The canonical SMILES for N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide is CCS(=O)(=O)CCC(=O)NC1CNCC1(F)F.
What is the InChIKey of N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide?
The InChIKey is JTGWIHPFPBRTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O3S/c1-2-17(15,16)4-3-8(14)13-7-5-12-6-9(7,10)11/h7,12H,2-6H2,1H3,(H,13,14).
What are the key properties of N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide?
N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide has a molecular weight of 270.30 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide is sourced from PubChem (CID 118102575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).