N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide

C22H29N3O7S2 — CID 16827091

IUPACN-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C22H29N3O7S2/c1-24(2)34(29,30)19-7-5-16(6-8-19)22(26)23-10-12-33(27,28)25-11-9-17-13-20(31-3)21(32-4)14-18(17)15-25/h5-8,13-14H,9-12,15H2,1-4H3,(H,23,26)
InChIKeyGGFQQKPHZAWHEG-UHFFFAOYSA-N
MW511.62 g/mol
LogP1.07
Rot. Bonds9

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

N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 16827091) has the molecular formula C22H29N3O7S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide
PubChem CID16827091
Molecular FormulaC22H29N3O7S2
Molecular Weight511.62 g/mol
Exact Mass511.14
IUPAC NameN-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C22H29N3O7S2/c1-24(2)34(29,30)19-7-5-16(6-8-19)22(26)23-10-12-33(27,28)25-11-9-17-13-20(31-3)21(32-4)14-18(17)15-25/h5-8,13-14H,9-12,15H2,1-4H3,(H,23,26)
InChIKeyGGFQQKPHZAWHEG-UHFFFAOYSA-N
XLogP1.07
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide 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 N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide (CID 16827091) is N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide is COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2.
What is the InChIKey of N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide?
The InChIKey is GGFQQKPHZAWHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7S2/c1-24(2)34(29,30)19-7-5-16(6-8-19)22(26)23-10-12-33(27,28)25-11-9-17-13-20(31-3)21(32-4)14-18(17)15-25/h5-8,13-14H,9-12,15H2,1-4H3,(H,23,26).
What are the key properties of N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide?
N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 511.62 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 16827091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).