(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride

C19H30ClN3O3S — CID 119489941

IUPAC(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)C1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-20-18-10-6-11-21(14-18)19(23)17-9-5-12-22(13-17)26(24,25)15-16-7-3-2-4-8-16;/h2-4,7-8,17-18,20H,5-6,9-15H2,1H3;1H
InChIKeyMLCKEWQGUCQLFL-UHFFFAOYSA-N
MW415.99 g/mol
LogP1.86
Rot. Bonds5

About (1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride

(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119489941) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is (1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
PubChem CID119489941
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC Name(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)C1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-20-18-10-6-11-21(14-18)19(23)17-9-5-12-22(13-17)26(24,25)15-16-7-3-2-4-8-16;/h2-4,7-8,17-18,20H,5-6,9-15H2,1H3;1H
InChIKeyMLCKEWQGUCQLFL-UHFFFAOYSA-N
XLogP1.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzylsulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714938
(1-ethylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119490378
(1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578003
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
CID 119518359
1-[4-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119487743
N-(3-aminobutyl)-1-benzylsulfonylpiperidine-3-carboxamide;hydrochloride
CID 119496646
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
1-[(4-fluorophenyl)methylsulfonyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120714805
N-methyl-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-amine
CID 110868419
[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50810986

Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride (CID 119489941) is (1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride is CNC1CCCN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)C1.Cl.
What is the InChIKey of (1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is MLCKEWQGUCQLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.ClH/c1-20-18-10-6-11-21(14-18)19(23)17-9-5-12-22(13-17)26(24,25)15-16-7-3-2-4-8-16;/h2-4,7-8,17-18,20H,5-6,9-15H2,1H3;1H.
What are the key properties of (1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 415.99 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119489941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).