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

C14H18N2O2S — CID 103698242

IUPAC4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCC(C)(C)C1
InChIInChI=1S/C14H18N2O2S/c1-11-8-12(9-15)4-5-13(11)19(17,18)16-7-6-14(2,3)10-16/h4-5,8H,6-7,10H2,1-3H3
InChIKeyQSJSHDADSOSXKS-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.29
Rot. Bonds2

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

4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile (PubChem CID 103698242) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
PubChem CID103698242
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCC(C)(C)C1
InChIInChI=1S/C14H18N2O2S/c1-11-8-12(9-15)4-5-13(11)19(17,18)16-7-6-14(2,3)10-16/h4-5,8H,6-7,10H2,1-3H3
InChIKeyQSJSHDADSOSXKS-UHFFFAOYSA-N
XLogP2.29
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103748832
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
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-4-methylbenzonitrile
CID 107271362
2-[1-(4-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106996528
3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 107392659
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
4-(4-cyano-2-methylphenyl)sulfonylmorpholine-2-carboxylic acid
CID 103862612
1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80698228
3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
CID 107404581

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile (CID 103698242) is 4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1S(=O)(=O)N1CCC(C)(C)C1.
What is the InChIKey of 4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile?
The InChIKey is QSJSHDADSOSXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-11-8-12(9-15)4-5-13(11)19(17,18)16-7-6-14(2,3)10-16/h4-5,8H,6-7,10H2,1-3H3.
What are the key properties of 4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile?
4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile has a molecular weight of 278.38 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 103698242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).