2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline

C21H18N2O4S — CID 110400677

IUPAC2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCc2ccccc2C1c1ccncc1
InChIInChI=1S/C21H18N2O4S/c24-28(25,17-5-6-19-20(13-17)27-14-26-19)23-12-9-15-3-1-2-4-18(15)21(23)16-7-10-22-11-8-16/h1-8,10-11,13,21H,9,12,14H2
InChIKeyKCDLQJMTOLEVKM-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.15
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline

2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 110400677) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
PubChem CID110400677
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCc2ccccc2C1c1ccncc1
InChIInChI=1S/C21H18N2O4S/c24-28(25,17-5-6-19-20(13-17)27-14-26-19)23-12-9-15-3-1-2-4-18(15)21(23)16-7-10-22-11-8-16/h1-8,10-11,13,21H,9,12,14H2
InChIKeyKCDLQJMTOLEVKM-UHFFFAOYSA-N
XLogP3.15
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluoro-2-methylphenyl)sulfonyl-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400673
(11bR)-2-(1,3-benzodioxol-5-ylsulfonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709771
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400681
2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]pyridine
CID 110871717
6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110601698
1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
CID 110737850
(1S)-2-(5-methylthiophen-2-yl)sulfonyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 146096119
1-pyridin-4-yl-2-thiophen-2-yl-3,4-dihydro-1H-isoquinoline
CID 4737470
2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline
CID 5263920
1-(1,3-benzodioxol-5-ylsulfonyl)-2-(2-chlorophenyl)piperazine;hydrochloride
CID 120765302
2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110400609

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline (CID 110400677) is 2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1ccc2c(c1)OCO2)N1CCc2ccccc2C1c1ccncc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KCDLQJMTOLEVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-28(25,17-5-6-19-20(13-17)27-14-26-19)23-12-9-15-3-1-2-4-18(15)21(23)16-7-10-22-11-8-16/h1-8,10-11,13,21H,9,12,14H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline?
2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 394.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfonyl)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110400677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).