oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

C26H32N2O6S — CID 118081007

IUPACoxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCCS(=O)(=O)c1ccc(-c2ccc3c(c2)N(C(=O)OC2CCOCC2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C26H32N2O6S/c1-4-15-35(31,32)23-8-5-20(6-9-23)21-7-10-24-25(16-21)27(17-18(2)28(24)19(3)29)26(30)34-22-11-13-33-14-12-22/h5-10,16,18,22H,4,11-15,17H2,1-3H3/t18-/m0/s1
InChIKeyCXVWCUHCNWYFSJ-SFHVURJKSA-N
MW500.62 g/mol
LogP4.41
Rot. Bonds5

About oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118081007) has the molecular formula C26H32N2O6S and a molecular weight of 500.62 g/mol. Its IUPAC name is oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118081007
Molecular FormulaC26H32N2O6S
Molecular Weight500.62 g/mol
Exact Mass500.20
IUPAC Nameoxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCCS(=O)(=O)c1ccc(-c2ccc3c(c2)N(C(=O)OC2CCOCC2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C26H32N2O6S/c1-4-15-35(31,32)23-8-5-20(6-9-23)21-7-10-24-25(16-21)27(17-18(2)28(24)19(3)29)26(30)34-22-11-13-33-14-12-22/h5-10,16,18,22H,4,11-15,17H2,1-3H3/t18-/m0/s1
InChIKeyCXVWCUHCNWYFSJ-SFHVURJKSA-N
XLogP4.41
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118081009
ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080828
oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080953
propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317800
cyclohexyl 4-acetyl-7-[4-(tert-butylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123659597
oxan-4-yl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123739383
1-[4-(cyclobutanecarbonyl)-6-(4-ethylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123432990
butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123180331
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081048
cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318010
1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(2,2-dimethylpropylsulfonyl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 147478718

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 118081007) is oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is CCCS(=O)(=O)c1ccc(-c2ccc3c(c2)N(C(=O)OC2CCOCC2)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is CXVWCUHCNWYFSJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32N2O6S/c1-4-15-35(31,32)23-8-5-20(6-9-23)21-7-10-24-25(16-21)27(17-18(2)28(24)19(3)29)26(30)34-22-11-13-33-14-12-22/h5-10,16,18,22H,4,11-15,17H2,1-3H3/t18-/m0/s1.
What are the key properties of oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118081007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).