4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

C18H20N2O5S — CID 122189301

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIInChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)
InChIKeyBDKQEENATAIJAQ-UHFFFAOYSA-N
MW376.43 g/mol
LogP1.55
Rot. Bonds4

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (PubChem CID 122189301) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
PubChem CID122189301
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIInChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)
InChIKeyBDKQEENATAIJAQ-UHFFFAOYSA-N
XLogP1.55
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (CID 122189301) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The InChIKey is BDKQEENATAIJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23).
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide has a molecular weight of 376.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is sourced from PubChem (CID 122189301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).