N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride

C21H29Cl2N3O3S — CID 3087190

IUPACN-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl
InChIInChI=1S/C21H27N3O3S.2ClH/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27;;/h3-9,18,23H,10-15H2,1-2H3;2*1H
InChIKeyZQBNWMFBOSOOLX-UHFFFAOYSA-N
MW474.45 g/mol
LogP3.74
Rot. Bonds7

About N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride

N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride (PubChem CID 3087190) has the molecular formula C21H29Cl2N3O3S and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride
PubChem CID3087190
Molecular FormulaC21H29Cl2N3O3S
Molecular Weight474.45 g/mol
Exact Mass473.13
IUPAC NameN-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl
InChIInChI=1S/C21H27N3O3S.2ClH/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27;;/h3-9,18,23H,10-15H2,1-2H3;2*1H
InChIKeyZQBNWMFBOSOOLX-UHFFFAOYSA-N
XLogP3.74
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride (CID 3087190) is N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride is Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1.Cl.Cl.
What is the InChIKey of N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
The InChIKey is ZQBNWMFBOSOOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S.2ClH/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27;;/h3-9,18,23H,10-15H2,1-2H3;2*1H.
What are the key properties of N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride has a molecular weight of 474.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 3087190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).