3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile

C12H14N2O2S — CID 61227022

IUPAC3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC1CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C12H14N2O2S/c1-10-5-6-14(9-10)17(15,16)12-4-2-3-11(7-12)8-13/h2-4,7,10H,5-6,9H2,1H3
InChIKeyJQUXVKIWCDEDKQ-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.59
Rot. Bonds2

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

3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile (PubChem CID 61227022) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
PubChem CID61227022
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCC1CCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C12H14N2O2S/c1-10-5-6-14(9-10)17(15,16)12-4-2-3-11(7-12)8-13/h2-4,7,10H,5-6,9H2,1H3
InChIKeyJQUXVKIWCDEDKQ-UHFFFAOYSA-N
XLogP1.59
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
3-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 46287371
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
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
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile (CID 61227022) is 3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile is CC1CCN(S(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
The InChIKey is JQUXVKIWCDEDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-10-5-6-14(9-10)17(15,16)12-4-2-3-11(7-12)8-13/h2-4,7,10H,5-6,9H2,1H3.
What are the key properties of 3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile?
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile has a molecular weight of 250.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 61227022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).