3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile

C15H17F3N2O3S — CID 71744689

IUPAC3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)C[C@@H](Oc1cccc(C#N)c1C(F)(F)F)[C@@H]1CCNC1
InChIInChI=1S/C15H17F3N2O3S/c1-24(21,22)9-13(11-5-6-20-8-11)23-12-4-2-3-10(7-19)14(12)15(16,17)18/h2-4,11,13,20H,5-6,8-9H2,1H3/t11-,13-/m1/s1
InChIKeySSUTUDBPZWKASM-DGCLKSJQSA-N
MW362.37 g/mol
LogP1.98
Rot. Bonds5

About 3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile

3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 71744689) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is 3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID71744689
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC Name3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)C[C@@H](Oc1cccc(C#N)c1C(F)(F)F)[C@@H]1CCNC1
InChIInChI=1S/C15H17F3N2O3S/c1-24(21,22)9-13(11-5-6-20-8-11)23-12-4-2-3-10(7-19)14(12)15(16,17)18/h2-4,11,13,20H,5-6,8-9H2,1H3/t11-,13-/m1/s1
InChIKeySSUTUDBPZWKASM-DGCLKSJQSA-N
XLogP1.98
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile (CID 71744689) is 3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile is CS(=O)(=O)C[C@@H](Oc1cccc(C#N)c1C(F)(F)F)[C@@H]1CCNC1.
What is the InChIKey of 3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SSUTUDBPZWKASM-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H17F3N2O3S/c1-24(21,22)9-13(11-5-6-20-8-11)23-12-4-2-3-10(7-19)14(12)15(16,17)18/h2-4,11,13,20H,5-6,8-9H2,1H3/t11-,13-/m1/s1.
What are the key properties of 3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile?
3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 362.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-methylsulfonyl-1-[(3R)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71744689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).