5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine

C19H26N3O2S+ — CID 2453950

IUPAC5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine
SMILESCN(C)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c[nH+]1
InChIInChI=1S/C19H25N3O2S/c1-21(2)19-9-8-18(15-20-19)25(23,24)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3/p+1
InChIKeyYTMPNBSGJKATHP-UHFFFAOYSA-O
MW360.50 g/mol
LogP2.21
Rot. Bonds5

About 5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine

5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine (PubChem CID 2453950) has the molecular formula C19H26N3O2S+ and a molecular weight of 360.50 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine
PubChem CID2453950
Molecular FormulaC19H26N3O2S+
Molecular Weight360.50 g/mol
Exact Mass360.17
IUPAC Name5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine
SMILESCN(C)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c[nH+]1
InChIInChI=1S/C19H25N3O2S/c1-21(2)19-9-8-18(15-20-19)25(23,24)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3/p+1
InChIKeyYTMPNBSGJKATHP-UHFFFAOYSA-O
XLogP2.21
TPSA54.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 7436981
N-[(2-fluorophenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9194973
(3S,5S)-1-(4-benzylpiperidin-1-yl)sulfonyl-3,5-dimethylpiperidine
CID 39977519
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CID 63666156

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine (CID 2453950) is 5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine is CN(C)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c[nH+]1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine?
The InChIKey is YTMPNBSGJKATHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3O2S/c1-21(2)19-9-8-18(15-20-19)25(23,24)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3/p+1.
What are the key properties of 5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine?
5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine has a molecular weight of 360.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)sulfonyl-N,N-dimethylpyridin-1-ium-2-amine is sourced from PubChem (CID 2453950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).