1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline

C26H26N4O5S — CID 2044098

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline
SMILESCOc1ccc(S(=O)(=O)N2CN(CCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C26H26N4O5S/c1-33-19-9-11-20(12-10-19)36(31,32)30-17-29(15-14-18-8-13-23(34-2)24(16-18)35-3)25-26(30)28-22-7-5-4-6-21(22)27-25/h4-13,16H,14-15,17H2,1-3H3
InChIKeyWHIXTQMFVTVVHM-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.87
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline (PubChem CID 2044098) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline
PubChem CID2044098
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline
SMILESCOc1ccc(S(=O)(=O)N2CN(CCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C26H26N4O5S/c1-33-19-9-11-20(12-10-19)36(31,32)30-17-29(15-14-18-8-13-23(34-2)24(16-18)35-3)25-26(30)28-22-7-5-4-6-21(22)27-25/h4-13,16H,14-15,17H2,1-3H3
InChIKeyWHIXTQMFVTVVHM-UHFFFAOYSA-N
XLogP3.87
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline (CID 2044098) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline is COc1ccc(S(=O)(=O)N2CN(CCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc32)cc1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline?
The InChIKey is WHIXTQMFVTVVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-33-19-9-11-20(12-10-19)36(31,32)30-17-29(15-14-18-8-13-23(34-2)24(16-18)35-3)25-26(30)28-22-7-5-4-6-21(22)27-25/h4-13,16H,14-15,17H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline has a molecular weight of 506.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline is sourced from PubChem (CID 2044098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).