2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide

C21H27N3O5S — CID 2537124

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C21H27N3O5S/c1-23(2)30(26,27)18-7-5-17(6-8-18)22-21(25)14-24-10-9-15-11-19(28-3)20(29-4)12-16(15)13-24/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,22,25)
InChIKeyDKBYBFAOCSSOEH-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.95
Rot. Bonds7

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide (PubChem CID 2537124) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
PubChem CID2537124
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C21H27N3O5S/c1-23(2)30(26,27)18-7-5-17(6-8-18)22-21(25)14-24-10-9-15-11-19(28-3)20(29-4)12-16(15)13-24/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,22,25)
InChIKeyDKBYBFAOCSSOEH-UHFFFAOYSA-N
XLogP1.95
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide (CID 2537124) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide is COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The InChIKey is DKBYBFAOCSSOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-23(2)30(26,27)18-7-5-17(6-8-18)22-21(25)14-24-10-9-15-11-19(28-3)20(29-4)12-16(15)13-24/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,22,25).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide has a molecular weight of 433.53 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 2537124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).