2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide

C34H36N6O5S — CID 67162349

IUPAC2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(N(CC(N)=O)c3ccccc3C(C)(C)C)c2)cc(OC)c1
InChIInChI=1S/C34H36N6O5S/c1-34(2,3)27-13-6-9-16-30(27)40(21-31(35)41)23-11-10-12-26(19-23)46(42,43)39-33-32(37-28-14-7-8-15-29(28)38-33)36-22-17-24(44-4)20-25(18-22)45-5/h6-20H,21H2,1-5H3,(H2,35,41)(H,36,37)(H,38,39)
InChIKeyWLGCYOICLUSDLU-UHFFFAOYSA-N
MW640.77 g/mol
LogP6.11
Rot. Bonds11

About 2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide

2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide (PubChem CID 67162349) has the molecular formula C34H36N6O5S and a molecular weight of 640.77 g/mol. Its IUPAC name is 2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide.

Molecular Properties

Compound Name2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide
PubChem CID67162349
Molecular FormulaC34H36N6O5S
Molecular Weight640.77 g/mol
Exact Mass640.25
IUPAC Name2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(N(CC(N)=O)c3ccccc3C(C)(C)C)c2)cc(OC)c1
InChIInChI=1S/C34H36N6O5S/c1-34(2,3)27-13-6-9-16-30(27)40(21-31(35)41)23-11-10-12-26(19-23)46(42,43)39-33-32(37-28-14-7-8-15-29(28)38-33)36-22-17-24(44-4)20-25(18-22)45-5/h6-20H,21H2,1-5H3,(H2,35,41)(H,36,37)(H,38,39)
InChIKeyWLGCYOICLUSDLU-UHFFFAOYSA-N
XLogP6.11
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide?
The IUPAC name of 2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide (CID 67162349) is 2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide.
What is the SMILES notation for 2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide?
The canonical SMILES for 2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(N(CC(N)=O)c3ccccc3C(C)(C)C)c2)cc(OC)c1.
What is the InChIKey of 2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide?
The InChIKey is WLGCYOICLUSDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O5S/c1-34(2,3)27-13-6-9-16-30(27)40(21-31(35)41)23-11-10-12-26(19-23)46(42,43)39-33-32(37-28-14-7-8-15-29(28)38-33)36-22-17-24(44-4)20-25(18-22)45-5/h6-20H,21H2,1-5H3,(H2,35,41)(H,36,37)(H,38,39).
What are the key properties of 2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide?
2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide has a molecular weight of 640.77 g/mol, XLogP of 6.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-tert-butylphenyl)-3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]anilino]acetamide is sourced from PubChem (CID 67162349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).