2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]

C20H24N2O4S2 — CID 134789065

IUPAC2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]
SMILESCS(=O)(=O)N1CCCC2(Cc3ccccc3CN2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H24N2O4S2/c1-27(23,24)21-13-7-12-20(16-21)14-17-8-5-6-9-18(17)15-22(20)28(25,26)19-10-3-2-4-11-19/h2-6,8-11H,7,12-16H2,1H3
InChIKeyLLUBZIQRRXBFTR-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.23
Rot. Bonds3

About 2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]

2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine] (PubChem CID 134789065) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine].

Molecular Properties

Compound Name2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]
PubChem CID134789065
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]
SMILESCS(=O)(=O)N1CCCC2(Cc3ccccc3CN2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H24N2O4S2/c1-27(23,24)21-13-7-12-20(16-21)14-17-8-5-6-9-18(17)15-22(20)28(25,26)19-10-3-2-4-11-19/h2-6,8-11H,7,12-16H2,1H3
InChIKeyLLUBZIQRRXBFTR-UHFFFAOYSA-N
XLogP2.23
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonyl)-1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]
CID 134791387
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97401168
(5S)-9-(3,4-difluorophenyl)sulfonyl-1-methylsulfonyl-1,9-diazaspiro[4.5]decane
CID 97482135
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
9-(benzenesulfonyl)-2-methyl-2,9-diazaspiro[5.5]undecane
CID 3233376
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
(5S)-2-benzyl-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3233118
(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-phenylmethanone
CID 155901303
1,3-bis(benzenesulfonyl)-1,3-diazocane
CID 13382390
[1-(benzenesulfonyl)-3-prop-2-enylpiperidin-3-yl]methanol
CID 72844633
(5R)-7-(benzenesulfonyl)-1-[(5-methylfuran-2-yl)methyl]-1,7-diazaspiro[4.4]nonane
CID 97473106

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]?
The IUPAC name of 2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine] (CID 134789065) is 2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine].
What is the SMILES notation for 2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]?
The canonical SMILES for 2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine] is CS(=O)(=O)N1CCCC2(Cc3ccccc3CN2S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]?
The InChIKey is LLUBZIQRRXBFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-27(23,24)21-13-7-12-20(16-21)14-17-8-5-6-9-18(17)15-22(20)28(25,26)19-10-3-2-4-11-19/h2-6,8-11H,7,12-16H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]?
2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine] has a molecular weight of 420.56 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1'-methylsulfonylspiro[1,4-dihydroisoquinoline-3,3'-piperidine] is sourced from PubChem (CID 134789065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).