3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile

C10H13N3O2S — CID 62894530

IUPAC3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile
SMILESCS(=O)(=O)CCNCc1cccnc1C#N
InChIInChI=1S/C10H13N3O2S/c1-16(14,15)6-5-12-8-9-3-2-4-13-10(9)7-11/h2-4,12H,5-6,8H2,1H3
InChIKeyMTBWDLJSQSIUOX-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.09
Rot. Bonds5

About 3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile

3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile (PubChem CID 62894530) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile
PubChem CID62894530
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile
SMILESCS(=O)(=O)CCNCc1cccnc1C#N
InChIInChI=1S/C10H13N3O2S/c1-16(14,15)6-5-12-8-9-3-2-4-13-10(9)7-11/h2-4,12H,5-6,8H2,1H3
InChIKeyMTBWDLJSQSIUOX-UHFFFAOYSA-N
XLogP0.09
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methylpropylamino)methyl]pyridine-2-carbonitrile
CID 62895521
3-[(2-pyridin-2-ylethylamino)methyl]pyridine-2-carbonitrile
CID 55127965
3-[(5-hydroxypentylamino)methyl]pyridine-2-carbonitrile
CID 107317244
3-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]pyridine-2-carbonitrile
CID 62893892
3-[(4,4,4-trifluorobutylamino)methyl]pyridine-2-carbonitrile
CID 113327330
3-[[2-(2-fluorophenyl)ethylamino]methyl]pyridine-2-carbonitrile
CID 62895527
3-[(2-cyclopentylethylamino)methyl]pyridine-2-carbonitrile
CID 62893680
3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]pyridine-2-carbonitrile
CID 62895253
3-[(3-methylbut-2-enylamino)methyl]pyridine-2-carbonitrile
CID 106188268
3-[[[2-(methoxymethyl)phenyl]methylamino]methyl]pyridine-2-carbonitrile
CID 62895390
3-[[(4-bromophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 62894511
3-[[1-(dimethylamino)propan-2-ylamino]methyl]pyridine-2-carbonitrile
CID 82939107

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile (CID 62894530) is 3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile is CS(=O)(=O)CCNCc1cccnc1C#N.
What is the InChIKey of 3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile?
The InChIKey is MTBWDLJSQSIUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-16(14,15)6-5-12-8-9-3-2-4-13-10(9)7-11/h2-4,12H,5-6,8H2,1H3.
What are the key properties of 3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile?
3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile has a molecular weight of 239.30 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfonylethylamino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62894530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).