3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride

C19H27ClN4O3S — CID 120584606

IUPAC3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1S(=O)(=O)Cc1cccc2cccnc12
InChIInChI=1S/C19H26N4O3S.ClH/c20-10-9-18(24)22-13-17-8-1-2-12-23(17)27(25,26)14-16-6-3-5-15-7-4-11-21-19(15)16;/h3-7,11,17H,1-2,8-10,12-14,20H2,(H,22,24);1H
InChIKeyXBUJJGHYHOLJFR-UHFFFAOYSA-N
MW426.97 g/mol
LogP1.81
Rot. Bonds7

About 3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride

3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride (PubChem CID 120584606) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is 3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
PubChem CID120584606
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC Name3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1CCCCN1S(=O)(=O)Cc1cccc2cccnc12
InChIInChI=1S/C19H26N4O3S.ClH/c20-10-9-18(24)22-13-17-8-1-2-12-23(17)27(25,26)14-16-6-3-5-15-7-4-11-21-19(15)16;/h3-7,11,17H,1-2,8-10,12-14,20H2,(H,22,24);1H
InChIKeyXBUJJGHYHOLJFR-UHFFFAOYSA-N
XLogP1.81
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-2-yl]methyl]propanamide
CID 120584541
3-amino-N-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584768
3-amino-N-[(1-naphthalen-2-ylsulfonylpiperidin-2-yl)methyl]propanamide;hydrochloride
CID 120584760
3-amino-N-[[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584700
3-amino-N-[[1-(benzenesulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584763
3-amino-N-[[1-(cyclohexylmethylsulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584411
8-[[2-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylmethyl]quinoline
CID 167796154
3-amino-N-[[1-(3,4-diethylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584507
3-amino-N-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584695
N-methyl-1-(quinolin-8-ylmethylsulfonyl)piperidin-4-amine
CID 119980282
N-methyl-1-[1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 119977908
3-amino-N-[[1-[(3-chloro-2-pyridinyl)methyl]piperidin-2-yl]methyl]propanamide
CID 166247213

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride (CID 120584606) is 3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride is Cl.NCCC(=O)NCC1CCCCN1S(=O)(=O)Cc1cccc2cccnc12.
What is the InChIKey of 3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride?
The InChIKey is XBUJJGHYHOLJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S.ClH/c20-10-9-18(24)22-13-17-8-1-2-12-23(17)27(25,26)14-16-6-3-5-15-7-4-11-21-19(15)16;/h3-7,11,17H,1-2,8-10,12-14,20H2,(H,22,24);1H.
What are the key properties of 3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride?
3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride has a molecular weight of 426.97 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(quinolin-8-ylmethylsulfonyl)piperidin-2-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120584606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).