N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

C28H29N3O6S — CID 3286268

IUPACN-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C28H29N3O6S/c1-17-11-12-19(38(33,34)31(2)3)15-23(17)30-28(32)21-16-24(29-22-10-8-7-9-20(21)22)18-13-25(35-4)27(37-6)26(14-18)36-5/h7-16H,1-6H3,(H,30,32)
InChIKeyUXYQLZISHHXXSY-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.74
Rot. Bonds8

About N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 3286268) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
PubChem CID3286268
Molecular FormulaC28H29N3O6S
Molecular Weight535.62 g/mol
Exact Mass535.18
IUPAC NameN-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C28H29N3O6S/c1-17-11-12-19(38(33,34)31(2)3)15-23(17)30-28(32)21-16-24(29-22-10-8-7-9-20(21)22)18-13-25(35-4)27(37-6)26(14-18)36-5/h7-16H,1-6H3,(H,30,32)
InChIKeyUXYQLZISHHXXSY-UHFFFAOYSA-N
XLogP4.74
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (CID 3286268) is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is COc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is UXYQLZISHHXXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-17-11-12-19(38(33,34)31(2)3)15-23(17)30-28(32)21-16-24(29-22-10-8-7-9-20(21)22)18-13-25(35-4)27(37-6)26(14-18)36-5/h7-16H,1-6H3,(H,30,32).
What are the key properties of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 3286268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).