3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile

C11H15N3O2S — CID 81195973

IUPAC3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile
SMILESCCC(N)CS(=O)(=O)Cc1cccnc1C#N
InChIInChI=1S/C11H15N3O2S/c1-2-10(13)8-17(15,16)7-9-4-3-5-14-11(9)6-12/h3-5,10H,2,7-8,13H2,1H3
InChIKeyFLOHHQNMZAMOTN-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.61
Rot. Bonds5

About 3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile

3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile (PubChem CID 81195973) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile
PubChem CID81195973
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile
SMILESCCC(N)CS(=O)(=O)Cc1cccnc1C#N
InChIInChI=1S/C11H15N3O2S/c1-2-10(13)8-17(15,16)7-9-4-3-5-14-11(9)6-12/h3-5,10H,2,7-8,13H2,1H3
InChIKeyFLOHHQNMZAMOTN-UHFFFAOYSA-N
XLogP0.61
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile (CID 81195973) is 3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile is CCC(N)CS(=O)(=O)Cc1cccnc1C#N.
What is the InChIKey of 3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile?
The InChIKey is FLOHHQNMZAMOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-10(13)8-17(15,16)7-9-4-3-5-14-11(9)6-12/h3-5,10H,2,7-8,13H2,1H3.
What are the key properties of 3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile?
3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile has a molecular weight of 253.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 81195973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).