ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate

C23H26N4O4S — CID 46093776

IUPACethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26N4O4S/c1-4-31-23(28)21-22(25-20-15-17(3)16(2)14-19(20)24-21)26-10-12-27(13-11-26)32(29,30)18-8-6-5-7-9-18/h5-9,14-15H,4,10-13H2,1-3H3
InChIKeyMEIBVZOYHZUCAY-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.93
Rot. Bonds5

About ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate

ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate (PubChem CID 46093776) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
PubChem CID46093776
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Nameethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H26N4O4S/c1-4-31-23(28)21-22(25-20-15-17(3)16(2)14-19(20)24-21)26-10-12-27(13-11-26)32(29,30)18-8-6-5-7-9-18/h5-9,14-15H,4,10-13H2,1-3H3
InChIKeyMEIBVZOYHZUCAY-UHFFFAOYSA-N
XLogP2.93
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
CID 46093646
ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
CID 46093651
ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46092998
ethyl 6,7-dimethyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093032
ethyl 3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093687
ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093772
ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886321
ethyl 6,7-dichloro-3-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093665
ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093104
ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50764980
ethyl 6,7-dichloro-3-[4-(2-phenoxyacetyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093093
ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46093066

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate (CID 46093776) is ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The InChIKey is MEIBVZOYHZUCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-4-31-23(28)21-22(25-20-15-17(3)16(2)14-19(20)24-21)26-10-12-27(13-11-26)32(29,30)18-8-6-5-7-9-18/h5-9,14-15H,4,10-13H2,1-3H3.
What are the key properties of ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate is sourced from PubChem (CID 46093776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).