3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile

C18H25N3O2S — CID 94818098

IUPAC3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CC[C@H](C)N1[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C18H25N3O2S/c1-14-8-9-15(2)21(14)17-6-4-10-20(13-17)24(22,23)18-7-3-5-16(11-18)12-19/h3,5,7,11,14-15,17H,4,6,8-10,13H2,1-2H3/t14-,15+,17-/m1/s1
InChIKeyGWUKFLYSNZVKTM-HLLBOEOZSA-N
MW347.48 g/mol
LogP2.58
Rot. Bonds3

About 3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile

3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 94818098) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID94818098
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CC[C@H](C)N1[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C18H25N3O2S/c1-14-8-9-15(2)21(14)17-6-4-10-20(13-17)24(22,23)18-7-3-5-16(11-18)12-19/h3,5,7,11,14-15,17H,4,6,8-10,13H2,1-2H3/t14-,15+,17-/m1/s1
InChIKeyGWUKFLYSNZVKTM-HLLBOEOZSA-N
XLogP2.58
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
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3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
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3-[[(3R,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
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3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
(3S)-1-(3-cyanophenyl)sulfonyl-N,N-dimethylpiperidine-3-carboxamide
CID 94801085
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
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3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
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3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
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3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile (CID 94818098) is 3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile is C[C@@H]1CC[C@H](C)N1[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is GWUKFLYSNZVKTM-HLLBOEOZSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14-8-9-15(2)21(14)17-6-4-10-20(13-17)24(22,23)18-7-3-5-16(11-18)12-19/h3,5,7,11,14-15,17H,4,6,8-10,13H2,1-2H3/t14-,15+,17-/m1/s1.
What are the key properties of 3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 347.48 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 94818098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).