methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate

C21H22N4O4S — CID 67042359

IUPACmethyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(S(C)(=O)=O)CC3)nc2c1
InChIInChI=1S/C21H22N4O4S/c1-29-21(26)16-8-9-17-18(14-16)23-20(19(22-17)15-6-4-3-5-7-15)24-10-12-25(13-11-24)30(2,27)28/h3-9,14H,10-13H2,1-2H3
InChIKeyGUYYWWSIMQXYOK-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.16
Rot. Bonds4

About methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate

methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate (PubChem CID 67042359) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
PubChem CID67042359
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Namemethyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(S(C)(=O)=O)CC3)nc2c1
InChIInChI=1S/C21H22N4O4S/c1-29-21(26)16-8-9-17-18(14-16)23-20(19(22-17)15-6-4-3-5-7-15)24-10-12-25(13-11-24)30(2,27)28/h3-9,14H,10-13H2,1-2H3
InChIKeyGUYYWWSIMQXYOK-UHFFFAOYSA-N
XLogP2.16
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate (CID 67042359) is methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(S(C)(=O)=O)CC3)nc2c1.
What is the InChIKey of methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate?
The InChIKey is GUYYWWSIMQXYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-29-21(26)16-8-9-17-18(14-16)23-20(19(22-17)15-6-4-3-5-7-15)24-10-12-25(13-11-24)30(2,27)28/h3-9,14H,10-13H2,1-2H3.
What are the key properties of methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate?
methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 67042359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).