N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C9H15F3N2O3S — CID 136539371

IUPACN-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O3S/c1-2-18(16,17)13-8(15)7-3-4-14(5-7)6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15)
InChIKeyMZOXAQZBYTVWBG-UHFFFAOYSA-N
MW288.29 g/mol
LogP0.34
Rot. Bonds4

About N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 136539371) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID136539371
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC NameN-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCCS(=O)(=O)NC(=O)C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2O3S/c1-2-18(16,17)13-8(15)7-3-4-14(5-7)6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15)
InChIKeyMZOXAQZBYTVWBG-UHFFFAOYSA-N
XLogP0.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 136539371) is N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CCS(=O)(=O)NC(=O)C1CCN(CC(F)(F)F)C1.
What is the InChIKey of N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is MZOXAQZBYTVWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c1-2-18(16,17)13-8(15)7-3-4-14(5-7)6-9(10,11)12/h7H,2-6H2,1H3,(H,13,15).
What are the key properties of N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 288.29 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfonyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 136539371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).