[1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C18H28ClN3O3S — CID 119398721

IUPAC[1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)C2CCCN2S(=O)(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-19-13-15-7-5-11-20(14-15)18(22)17-10-6-12-21(17)25(23,24)16-8-3-2-4-9-16;/h2-4,8-9,15,17,19H,5-7,10-14H2,1H3;1H
InChIKeyWIJCDRUJMLPBPZ-UHFFFAOYSA-N
MW401.96 g/mol
LogP1.72
Rot. Bonds5

About [1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

[1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119398721) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is [1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119398721
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name[1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)C2CCCN2S(=O)(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-19-13-15-7-5-11-20(14-15)18(22)17-10-6-12-21(17)25(23,24)16-8-3-2-4-9-16;/h2-4,8-9,15,17,19H,5-7,10-14H2,1H3;1H
InChIKeyWIJCDRUJMLPBPZ-UHFFFAOYSA-N
XLogP1.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(benzenesulfonyl)piperidin-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397032
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119487072
(1-benzylpyrrolidin-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119398857
[1-(benzenesulfonyl)piperidin-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540587
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
1-[2-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone
CID 119396751
[3-(1-aminoethyl)piperidin-1-yl]-[1-(benzenesulfonyl)piperidin-2-yl]methanone
CID 119592933
(4-aminopiperidin-1-yl)-[1-(benzenesulfonyl)piperidin-2-yl]methanone;hydrochloride
CID 119373052
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396043
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119398721) is [1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCCN(C(=O)C2CCCN2S(=O)(=O)c2ccccc2)C1.Cl.
What is the InChIKey of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is WIJCDRUJMLPBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-19-13-15-7-5-11-20(14-15)18(22)17-10-6-12-21(17)25(23,24)16-8-3-2-4-9-16;/h2-4,8-9,15,17,19H,5-7,10-14H2,1H3;1H.
What are the key properties of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119398721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).