6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C17H15NO6S — CID 110601698

IUPAC6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C17H15NO6S/c19-25(20,13-1-2-14-17(7-13)24-9-21-14)18-4-3-11-5-15-16(23-10-22-15)6-12(11)8-18/h1-2,5-7H,3-4,8-10H2
InChIKeyAKJDJCRYMUKFGX-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.89
Rot. Bonds2

About 6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 110601698) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID110601698
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
SMILESO=S(=O)(c1ccc2c(c1)OCO2)N1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C17H15NO6S/c19-25(20,13-1-2-14-17(7-13)24-9-21-14)18-4-3-11-5-15-16(23-10-22-15)6-12(11)8-18/h1-2,5-7H,3-4,8-10H2
InChIKeyAKJDJCRYMUKFGX-UHFFFAOYSA-N
XLogP1.89
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline with MolForge

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Related Compounds

8-(4-fluorophenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899843
8-(4-bromophenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899106
6-[(5,6-dichloro-3-pyridinyl)sulfonyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110616106
7-(4-ethylphenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110647156
7-(3-chlorophenyl)sulfonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110647199
5-(1,3-benzodioxol-5-ylsulfonyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 110872696
8-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4976241
2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 113089153
(11bR)-2-(1,3-benzodioxol-5-ylsulfonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709771
1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 110646978

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 110601698) is 6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is O=S(=O)(c1ccc2c(c1)OCO2)N1CCc2cc3c(cc2C1)OCO3.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is AKJDJCRYMUKFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6S/c19-25(20,13-1-2-14-17(7-13)24-9-21-14)18-4-3-11-5-15-16(23-10-22-15)6-12(11)8-18/h1-2,5-7H,3-4,8-10H2.
What are the key properties of 6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?
6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 361.38 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 110601698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).