(1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride

C18H28ClN3O3S — CID 119578003

IUPAC(1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)CCN1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-15-12-20(11-9-19-15)18(22)17-8-5-10-21(13-17)25(23,24)14-16-6-3-2-4-7-16;/h2-4,6-7,15,17,19H,5,8-14H2,1H3;1H
InChIKeyCFVGFZZPLGJFSA-UHFFFAOYSA-N
MW401.96 g/mol
LogP1.47
Rot. Bonds4

About (1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride

(1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119578003) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is (1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119578003
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name(1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)CCN1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-15-12-20(11-9-19-15)18(22)17-8-5-10-21(13-17)25(23,24)14-16-6-3-2-4-7-16;/h2-4,6-7,15,17,19H,5,8-14H2,1H3;1H
InChIKeyCFVGFZZPLGJFSA-UHFFFAOYSA-N
XLogP1.47
TPSA69.72 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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489941
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
CID 119518359
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
(1-benzylsulfonylpiperidin-3-yl)-(4-fluorophenyl)methanone
CID 110394840
[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50810986
4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid
CID 119173464
N-(3-aminobutyl)-1-benzylsulfonylpiperidine-3-carboxamide;hydrochloride
CID 119496646
[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 92641361
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032

Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119578003) is (1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride is CC1CN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)CCN1.Cl.
What is the InChIKey of (1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is CFVGFZZPLGJFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-15-12-20(11-9-19-15)18(22)17-8-5-10-21(13-17)25(23,24)14-16-6-3-2-4-7-16;/h2-4,6-7,15,17,19H,5,8-14H2,1H3;1H.
What are the key properties of (1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride?
(1-benzylsulfonylpiperidin-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.47, 4 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-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119578003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).