N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide

C29H31N3O7S — CID 1251770

IUPACN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide
SMILESCOc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC
InChIInChI=1S/C29H31N3O7S/c1-32(2)40(34,35)21-9-7-18(8-10-21)29(33)31-23-17-28(39-6)26(37-4)15-20(23)13-24-22-16-27(38-5)25(36-3)14-19(22)11-12-30-24/h7-12,14-17H,13H2,1-6H3,(H,31,33)
InChIKeyJVJARODDVFNCMD-UHFFFAOYSA-N
MW565.65 g/mol
LogP4.36
Rot. Bonds10

About N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide

N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 1251770) has the molecular formula C29H31N3O7S and a molecular weight of 565.65 g/mol. Its IUPAC name is N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide
PubChem CID1251770
Molecular FormulaC29H31N3O7S
Molecular Weight565.65 g/mol
Exact Mass565.19
IUPAC NameN-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide
SMILESCOc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC
InChIInChI=1S/C29H31N3O7S/c1-32(2)40(34,35)21-9-7-18(8-10-21)29(33)31-23-17-28(39-6)26(37-4)15-20(23)13-24-22-16-27(38-5)25(36-3)14-19(22)11-12-30-24/h7-12,14-17H,13H2,1-6H3,(H,31,33)
InChIKeyJVJARODDVFNCMD-UHFFFAOYSA-N
XLogP4.36
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4,5-difluorobenzamide
CID 1252374
N-(2-amino-4,5-dimethoxyphenyl)-4-(dimethylsulfamoyl)benzamide
CID 28867109
2-(4-bromophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methylpropanamide
CID 4113180
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3,4-dimethoxybenzamide
CID 7921753
4-(dimethylsulfamoyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 1272637
N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 95402691
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 4795128
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-fluorobenzamide
CID 7750677
N-[4-(dimethylsulfamoyl)phenyl]-3,4,5-triethoxybenzamide
CID 2520365
N-(3-chloro-4-methoxyphenyl)-4-(dimethylsulfamoyl)benzamide
CID 2464580
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 26773919
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide
CID 3963997

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide (CID 1251770) is N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide is COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC.
What is the InChIKey of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide?
The InChIKey is JVJARODDVFNCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O7S/c1-32(2)40(34,35)21-9-7-18(8-10-21)29(33)31-23-17-28(39-6)26(37-4)15-20(23)13-24-22-16-27(38-5)25(36-3)14-19(22)11-12-30-24/h7-12,14-17H,13H2,1-6H3,(H,31,33).
What are the key properties of N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide?
N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 565.65 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 1251770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).