2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile

C19H20N2O2S — CID 59816086

IUPAC2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
SMILESCS(=O)(=O)N1CC[C@@H](C(C#N)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C19H20N2O2S/c1-24(22,23)21-13-12-18(14-21)19(15-20,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3/t18-/m1/s1
InChIKeyUQISOUHCIVJRLM-GOSISDBHSA-N
MW340.45 g/mol
LogP2.78
Rot. Bonds4

About 2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile

2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile (PubChem CID 59816086) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile.

Molecular Properties

Compound Name2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
PubChem CID59816086
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
SMILESCS(=O)(=O)N1CC[C@@H](C(C#N)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C19H20N2O2S/c1-24(22,23)21-13-12-18(14-21)19(15-20,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3/t18-/m1/s1
InChIKeyUQISOUHCIVJRLM-GOSISDBHSA-N
XLogP2.78
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
The IUPAC name of 2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile (CID 59816086) is 2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile.
What is the SMILES notation for 2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
The canonical SMILES for 2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile is CS(=O)(=O)N1CC[C@@H](C(C#N)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
The InChIKey is UQISOUHCIVJRLM-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-24(22,23)21-13-12-18(14-21)19(15-20,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3/t18-/m1/s1.
What are the key properties of 2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile has a molecular weight of 340.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile is sourced from PubChem (CID 59816086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).