2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile

C25H26N2O2S — CID 141076211

IUPAC2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
SMILESCC1(S(=O)(=O)N2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)C=CC=CC1
InChIInChI=1S/C25H26N2O2S/c1-24(16-9-4-10-17-24)30(28,29)27-18-15-23(19-27)25(20-26,21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-14,16,23H,15,17-19H2,1H3/t23-,24?/m1/s1
InChIKeyCPVUPQPGHQLXCI-MIHMCVIASA-N
MW418.56 g/mol
LogP4.42
Rot. Bonds5

About 2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile

2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile (PubChem CID 141076211) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile.

Molecular Properties

Compound Name2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
PubChem CID141076211
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
SMILESCC1(S(=O)(=O)N2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)C=CC=CC1
InChIInChI=1S/C25H26N2O2S/c1-24(16-9-4-10-17-24)30(28,29)27-18-15-23(19-27)25(20-26,21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-14,16,23H,15,17-19H2,1H3/t23-,24?/m1/s1
InChIKeyCPVUPQPGHQLXCI-MIHMCVIASA-N
XLogP4.42
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
The IUPAC name of 2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile (CID 141076211) is 2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile.
What is the SMILES notation for 2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
The canonical SMILES for 2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile is CC1(S(=O)(=O)N2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)C=CC=CC1.
What is the InChIKey of 2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
The InChIKey is CPVUPQPGHQLXCI-MIHMCVIASA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-24(16-9-4-10-17-24)30(28,29)27-18-15-23(19-27)25(20-26,21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-14,16,23H,15,17-19H2,1H3/t23-,24?/m1/s1.
What are the key properties of 2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile?
2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile has a molecular weight of 418.56 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile is sourced from PubChem (CID 141076211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).