3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile

C10H19N3O2S — CID 60914670

IUPAC3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile
SMILESCC(CC#N)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H19N3O2S/c1-9(3-6-11)12-10-4-7-13(8-5-10)16(2,14)15/h9-10,12H,3-5,7-8H2,1-2H3
InChIKeyOGKIKIBBYAXVQZ-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.30
Rot. Bonds4

About 3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile

3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile (PubChem CID 60914670) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile
PubChem CID60914670
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile
SMILESCC(CC#N)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H19N3O2S/c1-9(3-6-11)12-10-4-7-13(8-5-10)16(2,14)15/h9-10,12H,3-5,7-8H2,1-2H3
InChIKeyOGKIKIBBYAXVQZ-UHFFFAOYSA-N
XLogP0.30
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(Piperidin-4-yl)methanesulfonamide
CID 16227261
1-(Methanesulfonyl)piperidin-4-amine
CID 11355826
N-(piperidin-4-yl)methanesulfonamide hydrochloride
CID 20569935
N-methyl-N-(piperidin-4-yl)methanesulfonamide hydrochloride
CID 45792536
N-Methyl-1-(methylsulfonyl)-4-piperidinamine
CID 18758393
N-[2-(piperidin-2-yl)ethyl]methanesulfonamide
CID 4090533
1-methanesulfonyl-N-methylpiperidin-4-amine hydrochloride
CID 71756038
N-methyl-N-{2-[(1-methylpiperidin-4-yl)amino]ethyl}methanesulfonamide
CID 50954696
N-[[1-(1-cyanoethyl)piperidin-4-yl]methyl]methanesulfonamide
CID 121538657
N-(2-fluoroethyl)-1-methylsulfonylpiperidin-4-amine
CID 80694689
N-(3-fluoropropyl)-1-methylsulfonylpiperidin-4-amine
CID 81106807
3,3,3-Trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile
CID 103367059

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile?
The IUPAC name of 3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile (CID 60914670) is 3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile.
What is the SMILES notation for 3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile?
The canonical SMILES for 3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile is CC(CC#N)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile?
The InChIKey is OGKIKIBBYAXVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-9(3-6-11)12-10-4-7-13(8-5-10)16(2,14)15/h9-10,12H,3-5,7-8H2,1-2H3.
What are the key properties of 3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile?
3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile has a molecular weight of 245.35 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile is sourced from PubChem (CID 60914670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).