[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride

C20H32ClN3O3S — CID 119435824

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3C(C)N)CC2)cc1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-15-6-8-18(9-7-15)27(25,26)22-13-10-17(11-14-22)20(24)23-12-4-3-5-19(23)16(2)21;/h6-9,16-17,19H,3-5,10-14,21H2,1-2H3;1H
InChIKeyKCUFIBFBROHDIR-UHFFFAOYSA-N
MW430.01 g/mol
LogP2.55
Rot. Bonds4

About [2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride

[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 119435824) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
PubChem CID119435824
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3C(C)N)CC2)cc1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-15-6-8-18(9-7-15)27(25,26)22-13-10-17(11-14-22)20(24)23-12-4-3-5-19(23)16(2)21;/h6-9,16-17,19H,3-5,10-14,21H2,1-2H3;1H
InChIKeyKCUFIBFBROHDIR-UHFFFAOYSA-N
XLogP2.55
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119434972
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401627
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119631416
[2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride
CID 119435274
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1190400
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 119437039
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 6973310
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 6973311
(2R)-N-(4-fluorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 92508644
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride (CID 119435824) is [2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCC3C(C)N)CC2)cc1.Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is KCUFIBFBROHDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.ClH/c1-15-6-8-18(9-7-15)27(25,26)22-13-10-17(11-14-22)20(24)23-12-4-3-5-19(23)16(2)21;/h6-9,16-17,19H,3-5,10-14,21H2,1-2H3;1H.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride?
[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119435824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).