2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile

C11H13N3O2S — CID 97166008

IUPAC2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(S(=O)(=O)C[C@H]2CCNC2)c1
InChIInChI=1S/C11H13N3O2S/c12-6-9-2-4-14-11(5-9)17(15,16)8-10-1-3-13-7-10/h2,4-5,10,13H,1,3,7-8H2/t10-/m0/s1
InChIKeyCYVZYFPVNDCETA-JTQLQIEISA-N
MW251.31 g/mol
LogP0.34
Rot. Bonds3

About 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile

2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile (PubChem CID 97166008) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile
PubChem CID97166008
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(S(=O)(=O)C[C@H]2CCNC2)c1
InChIInChI=1S/C11H13N3O2S/c12-6-9-2-4-14-11(5-9)17(15,16)8-10-1-3-13-7-10/h2,4-5,10,13H,1,3,7-8H2/t10-/m0/s1
InChIKeyCYVZYFPVNDCETA-JTQLQIEISA-N
XLogP0.34
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile (CID 97166008) is 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile is N#Cc1ccnc(S(=O)(=O)C[C@H]2CCNC2)c1.
What is the InChIKey of 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile?
The InChIKey is CYVZYFPVNDCETA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-6-9-2-4-14-11(5-9)17(15,16)8-10-1-3-13-7-10/h2,4-5,10,13H,1,3,7-8H2/t10-/m0/s1.
What are the key properties of 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile?
2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile has a molecular weight of 251.31 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 97166008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).