2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile

C18H18N2O2S — CID 110868778

IUPAC2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccccc2C#N)CC1c1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-14-12-20(13-17(14)15-7-3-2-4-8-15)23(21,22)18-10-6-5-9-16(18)11-19/h2-10,14,17H,12-13H2,1H3
InChIKeyKMBSGAWHHYTSGL-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.98
Rot. Bonds3

About 2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile

2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile (PubChem CID 110868778) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
PubChem CID110868778
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccccc2C#N)CC1c1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-14-12-20(13-17(14)15-7-3-2-4-8-15)23(21,22)18-10-6-5-9-16(18)11-19/h2-10,14,17H,12-13H2,1H3
InChIKeyKMBSGAWHHYTSGL-UHFFFAOYSA-N
XLogP2.98
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-amino-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 90406021
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 90406023
2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 129004156
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile
CID 66371644
2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
CID 114500080
2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 98404317
2-(3-aminopiperidin-1-yl)sulfonylbenzonitrile
CID 43096470
2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]sulfonylbenzonitrile
CID 161452470
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzonitrile
CID 102680906
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63264321
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile (CID 110868778) is 2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile is CC1CN(S(=O)(=O)c2ccccc2C#N)CC1c1ccccc1.
What is the InChIKey of 2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile?
The InChIKey is KMBSGAWHHYTSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-14-12-20(13-17(14)15-7-3-2-4-8-15)23(21,22)18-10-6-5-9-16(18)11-19/h2-10,14,17H,12-13H2,1H3.
What are the key properties of 2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile?
2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile has a molecular weight of 326.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 110868778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).