1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide

C14H16F3N3O2S — CID 75510072

IUPAC1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)C1CCN(c2cc(C#N)ccc2C(F)(F)F)C1
InChIInChI=1S/C14H16F3N3O2S/c1-2-19-23(21,22)11-5-6-20(9-11)13-7-10(8-18)3-4-12(13)14(15,16)17/h3-4,7,11,19H,2,5-6,9H2,1H3
InChIKeyGAIKQDLZSGCXTO-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.10
Rot. Bonds4

About 1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide

1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide (PubChem CID 75510072) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide
PubChem CID75510072
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)C1CCN(c2cc(C#N)ccc2C(F)(F)F)C1
InChIInChI=1S/C14H16F3N3O2S/c1-2-19-23(21,22)11-5-6-20(9-11)13-7-10(8-18)3-4-12(13)14(15,16)17/h3-4,7,11,19H,2,5-6,9H2,1H3
InChIKeyGAIKQDLZSGCXTO-UHFFFAOYSA-N
XLogP2.10
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide?
The IUPAC name of 1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide (CID 75510072) is 1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide?
The canonical SMILES for 1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide is CCNS(=O)(=O)C1CCN(c2cc(C#N)ccc2C(F)(F)F)C1.
What is the InChIKey of 1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide?
The InChIKey is GAIKQDLZSGCXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-2-19-23(21,22)11-5-6-20(9-11)13-7-10(8-18)3-4-12(13)14(15,16)17/h3-4,7,11,19H,2,5-6,9H2,1H3.
What are the key properties of 1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide?
1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide has a molecular weight of 347.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-2-(trifluoromethyl)phenyl]-N-ethylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 75510072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).