6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C17H21N3O6S2 — CID 54613427

IUPAC6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2
InChIInChI=1S/C17H21N3O6S2/c1-25-15-9-12-7-8-20(28(19,23)24)17(14(12)10-16(15)26-2)11-3-5-13(6-4-11)27(18,21)22/h3-6,9-10,17H,7-8H2,1-2H3,(H2,18,21,22)(H2,19,23,24)
InChIKeyHSQVOQSOKMWWKB-UHFFFAOYSA-N
MW427.50 g/mol
LogP0.50
Rot. Bonds5

About 6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 54613427) has the molecular formula C17H21N3O6S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID54613427
Molecular FormulaC17H21N3O6S2
Molecular Weight427.50 g/mol
Exact Mass427.09
IUPAC Name6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2
InChIInChI=1S/C17H21N3O6S2/c1-25-15-9-12-7-8-20(28(19,23)24)17(14(12)10-16(15)26-2)11-3-5-13(6-4-11)27(18,21)22/h3-6,9-10,17H,7-8H2,1-2H3,(H2,18,21,22)(H2,19,23,24)
InChIKeyHSQVOQSOKMWWKB-UHFFFAOYSA-N
XLogP0.50
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 54613427) is 6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2.
What is the InChIKey of 6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is HSQVOQSOKMWWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S2/c1-25-15-9-12-7-8-20(28(19,23)24)17(14(12)10-16(15)26-2)11-3-5-13(6-4-11)27(18,21)22/h3-6,9-10,17H,7-8H2,1-2H3,(H2,18,21,22)(H2,19,23,24).
What are the key properties of 6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 427.50 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(4-sulfamoylphenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 54613427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).