9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide

C20H23BrN2O5S — CID 172641008

IUPAC9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide
SMILESCNS(=O)(=O)N1CCc2c(Br)c3c(c(OC)c2C1CCc1ccccc1)OCO3
InChIInChI=1S/C20H23BrN2O5S/c1-22-29(24,25)23-11-10-14-16(15(23)9-8-13-6-4-3-5-7-13)18(26-2)20-19(17(14)21)27-12-28-20/h3-7,15,22H,8-12H2,1-2H3
InChIKeyBWJXRCCSTDWVTM-UHFFFAOYSA-N
MW483.38 g/mol
LogP3.18
Rot. Bonds6

About 9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide

9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide (PubChem CID 172641008) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is 9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide
PubChem CID172641008
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide
SMILESCNS(=O)(=O)N1CCc2c(Br)c3c(c(OC)c2C1CCc1ccccc1)OCO3
InChIInChI=1S/C20H23BrN2O5S/c1-22-29(24,25)23-11-10-14-16(15(23)9-8-13-6-4-3-5-7-13)18(26-2)20-19(17(14)21)27-12-28-20/h3-7,15,22H,8-12H2,1-2H3
InChIKeyBWJXRCCSTDWVTM-UHFFFAOYSA-N
XLogP3.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide?
The IUPAC name of 9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide (CID 172641008) is 9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide.
What is the SMILES notation for 9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide?
The canonical SMILES for 9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide is CNS(=O)(=O)N1CCc2c(Br)c3c(c(OC)c2C1CCc1ccccc1)OCO3.
What is the InChIKey of 9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide?
The InChIKey is BWJXRCCSTDWVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-22-29(24,25)23-11-10-14-16(15(23)9-8-13-6-4-3-5-7-13)18(26-2)20-19(17(14)21)27-12-28-20/h3-7,15,22H,8-12H2,1-2H3.
What are the key properties of 9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide?
9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide has a molecular weight of 483.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4-methoxy-N-methyl-5-(2-phenylethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-sulfonamide is sourced from PubChem (CID 172641008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).