[3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride

C18H28ClN3O3S — CID 119485135

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(CN)C3)C2)cc1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-14-4-6-17(7-5-14)25(23,24)21-9-2-3-16(13-21)18(22)20-10-8-15(11-19)12-20;/h4-7,15-16H,2-3,8-13,19H2,1H3;1H
InChIKeyNJUURYPXUUDQCJ-UHFFFAOYSA-N
MW401.96 g/mol
LogP1.62
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride (PubChem CID 119485135) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride
PubChem CID119485135
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(CN)C3)C2)cc1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-14-4-6-17(7-5-14)25(23,24)21-9-2-3-16(13-21)18(22)20-10-8-15(11-19)12-20;/h4-7,15-16H,2-3,8-13,19H2,1H3;1H
InChIKeyNJUURYPXUUDQCJ-UHFFFAOYSA-N
XLogP1.62
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 51931000
[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 1090398
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 3156708
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]morpholine-2-carboxylic acid
CID 119358030
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
[1-(benzenesulfonyl)piperidin-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540587
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
[1-(benzenesulfonyl)piperidin-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397032
N-[2-(aminomethyl)cyclopentyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119602759
(3R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9087013

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride (CID 119485135) is [3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(CN)C3)C2)cc1.Cl.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride?
The InChIKey is NJUURYPXUUDQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-14-4-6-17(7-5-14)25(23,24)21-9-2-3-16(13-21)18(22)20-10-8-15(11-19)12-20;/h4-7,15-16H,2-3,8-13,19H2,1H3;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119485135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).