3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile

C14H18N2O2S — CID 76775717

IUPAC3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC(C)C1CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2O2S/c1-11(2)13-6-7-16(10-13)19(17,18)14-5-3-4-12(8-14)9-15/h3-5,8,11,13H,6-7,10H2,1-2H3
InChIKeyYFHJWISJXPJCAA-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.22
Rot. Bonds3

About 3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile

3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile (PubChem CID 76775717) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
PubChem CID76775717
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC(C)C1CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2O2S/c1-11(2)13-6-7-16(10-13)19(17,18)14-5-3-4-12(8-14)9-15/h3-5,8,11,13H,6-7,10H2,1-2H3
InChIKeyYFHJWISJXPJCAA-UHFFFAOYSA-N
XLogP2.22
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
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3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
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3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 94797843
3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 94818098
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897

Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile (CID 76775717) is 3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile is CC(C)C1CCN(S(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile?
The InChIKey is YFHJWISJXPJCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-11(2)13-6-7-16(10-13)19(17,18)14-5-3-4-12(8-14)9-15/h3-5,8,11,13H,6-7,10H2,1-2H3.
What are the key properties of 3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile?
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile has a molecular weight of 278.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 76775717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).