N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

C27H27N3O6S — CID 2383466

IUPACN-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C27H27N3O6S/c1-34-24-14-18(15-25(35-2)26(24)36-3)23-16-21(20-6-4-5-7-22(20)30-23)27(31)29-13-12-17-8-10-19(11-9-17)37(28,32)33/h4-11,14-16H,12-13H2,1-3H3,(H,29,31)(H2,28,32,33)
InChIKeyOPGGPDUQBRYMET-UHFFFAOYSA-N
MW521.60 g/mol
LogP3.55
Rot. Bonds9

About N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 2383466) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
PubChem CID2383466
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC NameN-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C27H27N3O6S/c1-34-24-14-18(15-25(35-2)26(24)36-3)23-16-21(20-6-4-5-7-22(20)30-23)27(31)29-13-12-17-8-10-19(11-9-17)37(28,32)33/h4-11,14-16H,12-13H2,1-3H3,(H,29,31)(H2,28,32,33)
InChIKeyOPGGPDUQBRYMET-UHFFFAOYSA-N
XLogP3.55
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (CID 2383466) is N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is COc1cc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is OPGGPDUQBRYMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-34-24-14-18(15-25(35-2)26(24)36-3)23-16-21(20-6-4-5-7-22(20)30-23)27(31)29-13-12-17-8-10-19(11-9-17)37(28,32)33/h4-11,14-16H,12-13H2,1-3H3,(H,29,31)(H2,28,32,33).
What are the key properties of N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?
N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-sulfamoylphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2383466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).