2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile

C11H21N3O3S — CID 112622473

IUPAC2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CCC(OC)CC1CN
InChIInChI=1S/C11H21N3O3S/c1-3-11(8-13)18(15,16)14-5-4-10(17-2)6-9(14)7-12/h9-11H,3-7,12H2,1-2H3
InChIKeyDMQBUYFZVQOVBH-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.06
Rot. Bonds5

About 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile

2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile (PubChem CID 112622473) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile
PubChem CID112622473
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CCC(OC)CC1CN
InChIInChI=1S/C11H21N3O3S/c1-3-11(8-13)18(15,16)14-5-4-10(17-2)6-9(14)7-12/h9-11H,3-7,12H2,1-2H3
InChIKeyDMQBUYFZVQOVBH-UHFFFAOYSA-N
XLogP0.06
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylpropanoic acid
CID 112622457
[4-methoxy-1-(2-methoxyethylsulfonyl)piperidin-2-yl]methanamine
CID 112622474
[1-(4-butan-2-ylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
CID 120718960
[1-(2,6-dichlorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718815
[4-methoxy-1-[(E)-2-phenylethenyl]sulfonylpiperidin-2-yl]methanamine
CID 115963517
(4-methoxy-1-naphthalen-2-ylsulfonylpiperidin-2-yl)methanamine
CID 120718734
[4-methoxy-1-(1H-pyrrol-3-ylsulfonyl)piperidin-2-yl]methanamine
CID 112622437
[4-methoxy-1-(1-methoxybutan-2-yl)piperidin-2-yl]methanamine
CID 112622134
2-[2-(2-oxopropyl)azepan-1-yl]sulfonylbutanenitrile
CID 79560682
[1-(5-chlorothiophen-2-yl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
CID 112622460
[1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120876159
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methoxypiperidin-2-yl]methanamine
CID 120718968

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile?
The IUPAC name of 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile (CID 112622473) is 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile.
What is the SMILES notation for 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile?
The canonical SMILES for 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile is CCC(C#N)S(=O)(=O)N1CCC(OC)CC1CN.
What is the InChIKey of 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile?
The InChIKey is DMQBUYFZVQOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-3-11(8-13)18(15,16)14-5-4-10(17-2)6-9(14)7-12/h9-11H,3-7,12H2,1-2H3.
What are the key properties of 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile?
2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile has a molecular weight of 275.37 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-methoxypiperidin-1-yl]sulfonylbutanenitrile is sourced from PubChem (CID 112622473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).