3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine

C22H19N3O4S — CID 56680380

IUPAC3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine
SMILESCOc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)cc(OC)c1
InChIInChI=1S/C22H19N3O4S/c1-28-16-12-15(13-17(14-16)29-2)23-21-22(25-20-11-7-6-10-19(20)24-21)30(26,27)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,23,24)
InChIKeyWNKZWZLBYZKRLY-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.22
Rot. Bonds6

About 3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine

3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine (PubChem CID 56680380) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine
PubChem CID56680380
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine
SMILESCOc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)cc(OC)c1
InChIInChI=1S/C22H19N3O4S/c1-28-16-12-15(13-17(14-16)29-2)23-21-22(25-20-11-7-6-10-19(20)24-21)30(26,27)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,23,24)
InChIKeyWNKZWZLBYZKRLY-UHFFFAOYSA-N
XLogP4.22
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine (CID 56680380) is 3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine is COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)cc(OC)c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine?
The InChIKey is WNKZWZLBYZKRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-28-16-12-15(13-17(14-16)29-2)23-21-22(25-20-11-7-6-10-19(20)24-21)30(26,27)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,23,24).
What are the key properties of 3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine?
3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine has a molecular weight of 421.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine is sourced from PubChem (CID 56680380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).