2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline

C18H19NO4S — CID 110712886

IUPAC2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline
SMILESCC1(C)Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4S/c1-18(2)10-13-5-3-4-6-14(13)11-19(18)24(20,21)15-7-8-16-17(9-15)23-12-22-16/h3-9H,10-12H2,1-2H3
InChIKeyMKRBVHPPQVKHFL-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.94
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline

2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline (PubChem CID 110712886) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline
PubChem CID110712886
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline
SMILESCC1(C)Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO4S/c1-18(2)10-13-5-3-4-6-14(13)11-19(18)24(20,21)15-7-8-16-17(9-15)23-12-22-16/h3-9H,10-12H2,1-2H3
InChIKeyMKRBVHPPQVKHFL-UHFFFAOYSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-chlorophenyl)piperazine
CID 113076649
4-(1,3-benzodioxol-5-ylsulfonyl)-1,3-dihydroquinoxalin-2-one
CID 110667520
1-(1,3-benzodioxol-5-ylsulfonyl)-4-propan-2-yl-2,3-dihydroquinoxaline
CID 110669805
1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
CID 110737850
4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine
CID 110658063
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,3-dimethyl-1,4-dihydroisoquinoline
CID 110712891
1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760
2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 110646978
(11bR)-2-(1,3-benzodioxol-5-ylsulfonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709771
2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 113089153
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline (CID 110712886) is 2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline is CC1(C)Cc2ccccc2CN1S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline?
The InChIKey is MKRBVHPPQVKHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-18(2)10-13-5-3-4-6-14(13)11-19(18)24(20,21)15-7-8-16-17(9-15)23-12-22-16/h3-9H,10-12H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline?
2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline has a molecular weight of 345.42 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfonyl)-3,3-dimethyl-1,4-dihydroisoquinoline is sourced from PubChem (CID 110712886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).