3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile

C11H12N2O3S — CID 55132313

IUPAC3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCC(O)C2)c1
InChIInChI=1S/C11H12N2O3S/c12-7-9-2-1-3-11(6-9)17(15,16)13-5-4-10(14)8-13/h1-3,6,10,14H,4-5,8H2
InChIKeyMIHHFXYMQQHFKQ-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.31
Rot. Bonds2

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

3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile (PubChem CID 55132313) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
PubChem CID55132313
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCC(O)C2)c1
InChIInChI=1S/C11H12N2O3S/c12-7-9-2-1-3-11(6-9)17(15,16)13-5-4-10(14)8-13/h1-3,6,10,14H,4-5,8H2
InChIKeyMIHHFXYMQQHFKQ-UHFFFAOYSA-N
XLogP0.31
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
1-(3-hydroxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258512
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
1-(3-aminophenyl)sulfonylpyrrolidin-3-ol
CID 62917852
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
3-(3-acetylpiperidin-1-yl)sulfonylbenzonitrile
CID 63845406
3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 94818098
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile (CID 55132313) is 3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCC(O)C2)c1.
What is the InChIKey of 3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile?
The InChIKey is MIHHFXYMQQHFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c12-7-9-2-1-3-11(6-9)17(15,16)13-5-4-10(14)8-13/h1-3,6,10,14H,4-5,8H2.
What are the key properties of 3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile?
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile has a molecular weight of 252.29 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 55132313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).