oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate

C26H32N2O7S — CID 118081009

IUPACoxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(OCCS(C)(=O)=O)cc3)cc2N(C(=O)OC2CCOCC2)C[C@@H]1C
InChIInChI=1S/C26H32N2O7S/c1-18-17-27(26(30)35-23-10-12-33-13-11-23)25-16-21(6-9-24(25)28(18)19(2)29)20-4-7-22(8-5-20)34-14-15-36(3,31)32/h4-9,16,18,23H,10-15,17H2,1-3H3/t18-/m0/s1
InChIKeyPSKBDGQULBPMMX-SFHVURJKSA-N
MW516.62 g/mol
LogP3.65
Rot. Bonds6

About oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate

oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118081009) has the molecular formula C26H32N2O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118081009
Molecular FormulaC26H32N2O7S
Molecular Weight516.62 g/mol
Exact Mass516.19
IUPAC Nameoxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(OCCS(C)(=O)=O)cc3)cc2N(C(=O)OC2CCOCC2)C[C@@H]1C
InChIInChI=1S/C26H32N2O7S/c1-18-17-27(26(30)35-23-10-12-33-13-11-23)25-16-21(6-9-24(25)28(18)19(2)29)20-4-7-22(8-5-20)34-14-15-36(3,31)32/h4-9,16,18,23H,10-15,17H2,1-3H3/t18-/m0/s1
InChIKeyPSKBDGQULBPMMX-SFHVURJKSA-N
XLogP3.65
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081007
oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080953
oxan-4-yl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123739383
cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318010
cyclohexyl 4-acetyl-7-[4-(tert-butylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123659597
piperidin-3-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 163949001
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123180331
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081048
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080828
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate (CID 118081009) is oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3ccc(OCCS(C)(=O)=O)cc3)cc2N(C(=O)OC2CCOCC2)C[C@@H]1C.
What is the InChIKey of oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is PSKBDGQULBPMMX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N2O7S/c1-18-17-27(26(30)35-23-10-12-33-13-11-23)25-16-21(6-9-24(25)28(18)19(2)29)20-4-7-22(8-5-20)34-14-15-36(3,31)32/h4-9,16,18,23H,10-15,17H2,1-3H3/t18-/m0/s1.
What are the key properties of oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118081009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).