4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile

C16H22N2O2S — CID 103748832

IUPAC4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
SMILESCCC1(CC)CCN(S(=O)(=O)c2ccc(C#N)cc2C)C1
InChIInChI=1S/C16H22N2O2S/c1-4-16(5-2)8-9-18(12-16)21(19,20)15-7-6-14(11-17)10-13(15)3/h6-7,10H,4-5,8-9,12H2,1-3H3
InChIKeyPNVPFXPQFQLFSV-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.07
Rot. Bonds4

About 4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile

4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile (PubChem CID 103748832) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
PubChem CID103748832
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
SMILESCCC1(CC)CCN(S(=O)(=O)c2ccc(C#N)cc2C)C1
InChIInChI=1S/C16H22N2O2S/c1-4-16(5-2)8-9-18(12-16)21(19,20)15-7-6-14(11-17)10-13(15)3/h6-7,10H,4-5,8-9,12H2,1-3H3
InChIKeyPNVPFXPQFQLFSV-UHFFFAOYSA-N
XLogP3.07
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103698242
[4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylphenyl]methanamine
CID 106997052
4-(4-amino-3-ethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106998996
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-3-methylbenzonitrile
CID 106998975
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid
CID 103862612
3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 107392659
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 102675606
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile (CID 103748832) is 4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile is CCC1(CC)CCN(S(=O)(=O)c2ccc(C#N)cc2C)C1.
What is the InChIKey of 4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile?
The InChIKey is PNVPFXPQFQLFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-4-16(5-2)8-9-18(12-16)21(19,20)15-7-6-14(11-17)10-13(15)3/h6-7,10H,4-5,8-9,12H2,1-3H3.
What are the key properties of 4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile?
4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile has a molecular weight of 306.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 103748832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).