2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride

C14H30ClN3O2S — CID 120718415

IUPAC2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride
SMILESCNCCC1CCN(S(=O)(=O)N2CCCCCC2)CC1.Cl
InChIInChI=1S/C14H29N3O2S.ClH/c1-15-9-6-14-7-12-17(13-8-14)20(18,19)16-10-4-2-3-5-11-16;/h14-15H,2-13H2,1H3;1H
InChIKeyPKYVGWYIDQPASZ-UHFFFAOYSA-N
MW339.93 g/mol
LogP1.85
Rot. Bonds5

About 2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride

2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride (PubChem CID 120718415) has the molecular formula C14H30ClN3O2S and a molecular weight of 339.93 g/mol. Its IUPAC name is 2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride
PubChem CID120718415
Molecular FormulaC14H30ClN3O2S
Molecular Weight339.93 g/mol
Exact Mass339.17
IUPAC Name2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride
SMILESCNCCC1CCN(S(=O)(=O)N2CCCCCC2)CC1.Cl
InChIInChI=1S/C14H29N3O2S.ClH/c1-15-9-6-14-7-12-17(13-8-14)20(18,19)16-10-4-2-3-5-11-16;/h14-15H,2-13H2,1H3;1H
InChIKeyPKYVGWYIDQPASZ-UHFFFAOYSA-N
XLogP1.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.93
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-(1-methylsulfonylpiperidin-4-yl)ethanamine;hydrochloride
CID 17221589
2-(1-ethylsulfonylpiperidin-4-yl)-N-methylethanamine;hydrochloride
CID 120718277
N-methyl-1-(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
CID 119977537
[4-[2-(methylamino)ethyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 79161245
N-methyl-1-piperidin-1-ylsulfonylpiperidin-4-amine
CID 60819803
2-[1-(3,3-dimethylbutylsulfonyl)piperidin-4-yl]-N-methylethanamine
CID 103521462
N-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]cyclopropanamine
CID 63855301
(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methanamine
CID 43605338
2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718290
N-methyl-2-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120718316
1-(4-methylpiperidin-1-yl)sulfonylazocane
CID 176961547
2-[1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 114802300

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride?
The IUPAC name of 2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride (CID 120718415) is 2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride.
What is the SMILES notation for 2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride?
The canonical SMILES for 2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride is CNCCC1CCN(S(=O)(=O)N2CCCCCC2)CC1.Cl.
What is the InChIKey of 2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride?
The InChIKey is PKYVGWYIDQPASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S.ClH/c1-15-9-6-14-7-12-17(13-8-14)20(18,19)16-10-4-2-3-5-11-16;/h14-15H,2-13H2,1H3;1H.
What are the key properties of 2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride?
2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride has a molecular weight of 339.93 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride is sourced from PubChem (CID 120718415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).