[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone

C28H29N3O5S — CID 4843821

IUPAC[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H29N3O5S/c32-28(30-14-12-29(13-15-30)18-21-10-11-26-27(16-21)36-20-35-26)25-17-22-6-4-5-7-23(22)19-31(25)37(33,34)24-8-2-1-3-9-24/h1-11,16,25H,12-15,17-20H2
InChIKeyFXEZHWCGWJWXFI-UHFFFAOYSA-N
MW519.62 g/mol
LogP2.88
Rot. Bonds5

About [2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone

[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 4843821) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
PubChem CID4843821
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Name[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H29N3O5S/c32-28(30-14-12-29(13-15-30)18-21-10-11-26-27(16-21)36-20-35-26)25-17-22-6-4-5-7-23(22)19-31(25)37(33,34)24-8-2-1-3-9-24/h1-11,16,25H,12-15,17-20H2
InChIKeyFXEZHWCGWJWXFI-UHFFFAOYSA-N
XLogP2.88
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2375822
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 53000554
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 2321362
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22581828
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione
CID 108531592
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 56716362
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491801

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone (CID 4843821) is [2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone is O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is FXEZHWCGWJWXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c32-28(30-14-12-29(13-15-30)18-21-10-11-26-27(16-21)36-20-35-26)25-17-22-6-4-5-7-23(22)19-31(25)37(33,34)24-8-2-1-3-9-24/h1-11,16,25H,12-15,17-20H2.
What are the key properties of [2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 519.62 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4843821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).