1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline

C21H26N2O2S — CID 5263828

IUPAC1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O2S/c1-22-14-11-17-7-5-6-10-20(17)21(22)18-12-15-23(16-13-18)26(24,25)19-8-3-2-4-9-19/h2-10,18,21H,11-16H2,1H3
InChIKeyKFPSTJNVBVNPPA-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.32
Rot. Bonds3

About 1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline

1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 5263828) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID5263828
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O2S/c1-22-14-11-17-7-5-6-10-20(17)21(22)18-12-15-23(16-13-18)26(24,25)19-8-3-2-4-9-19/h2-10,18,21H,11-16H2,1H3
InChIKeyKFPSTJNVBVNPPA-UHFFFAOYSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)piperidin-1-yl]-phenylmethanone
CID 21240902
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
11-(benzenesulfonyl)-2-methyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 5264059
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
(2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete
CID 165353266
N-[1-(benzenesulfonyl)piperidin-4-yl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 74238551
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
4-(4-methylpiperidin-1-yl)sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 1167006
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91925822
N-(2,3-dihydro-1H-inden-1-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 655689
(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline (CID 5263828) is 1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline is CN1CCc2ccccc2C1C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KFPSTJNVBVNPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-22-14-11-17-7-5-6-10-20(17)21(22)18-12-15-23(16-13-18)26(24,25)19-8-3-2-4-9-19/h2-10,18,21H,11-16H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 370.52 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 5263828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).