3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile

C14H18N2O2S — CID 115667514

IUPAC3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCCCC1CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2O2S/c1-2-4-12-7-8-16(11-12)19(17,18)14-6-3-5-13(9-14)10-15/h3,5-6,9,12H,2,4,7-8,11H2,1H3
InChIKeyRYQGXOVNXJZDHL-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.37
Rot. Bonds4

About 3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile

3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile (PubChem CID 115667514) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
PubChem CID115667514
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCCCC1CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2O2S/c1-2-4-12-7-8-16(11-12)19(17,18)14-6-3-5-13(9-14)10-15/h3,5-6,9,12H,2,4,7-8,11H2,1H3
InChIKeyRYQGXOVNXJZDHL-UHFFFAOYSA-N
XLogP2.37
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
2-fluoro-5-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667524
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 46287371
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 94818098
3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
CID 63845406
3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 94797843

Frequently Asked Questions

What is the IUPAC name of 3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile (CID 115667514) is 3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile is CCCC1CCN(S(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile?
The InChIKey is RYQGXOVNXJZDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-2-4-12-7-8-16(11-12)19(17,18)14-6-3-5-13(9-14)10-15/h3,5-6,9,12H,2,4,7-8,11H2,1H3.
What are the key properties of 3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile?
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile has a molecular weight of 278.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 115667514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).