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

C25H31N3O7S — CID 118080953

IUPACoxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)N(C(=O)OC2CCOCC2)C[C@H](C)N3C(C)=O)cc1NS(C)(=O)=O
InChIInChI=1S/C25H31N3O7S/c1-16-15-27(25(30)35-20-9-11-34-12-10-20)23-14-19(5-7-22(23)28(16)17(2)29)18-6-8-24(33-3)21(13-18)26-36(4,31)32/h5-8,13-14,16,20,26H,9-12,15H2,1-4H3/t16-/m0/s1
InChIKeyIIIZGNDKQXMLJO-INIZCTEOSA-N
MW517.60 g/mol
LogP3.61
Rot. Bonds5

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

oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080953) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080953
Molecular FormulaC25H31N3O7S
Molecular Weight517.60 g/mol
Exact Mass517.19
IUPAC Nameoxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)N(C(=O)OC2CCOCC2)C[C@H](C)N3C(C)=O)cc1NS(C)(=O)=O
InChIInChI=1S/C25H31N3O7S/c1-16-15-27(25(30)35-20-9-11-34-12-10-20)23-14-19(5-7-22(23)28(16)17(2)29)18-6-8-24(33-3)21(13-18)26-36(4,31)32/h5-8,13-14,16,20,26H,9-12,15H2,1-4H3/t16-/m0/s1
InChIKeyIIIZGNDKQXMLJO-INIZCTEOSA-N
XLogP3.61
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

propan-2-yl 4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123389159
N-[5-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyphenyl]methanesulfonamide
CID 118079729
oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118081009
oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081007
oxan-4-yl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123739383
ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123219271
propan-2-yl 4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633
cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318010
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081048
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079179
cyclohexyl 4-acetyl-7-[4-(tert-butylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123659597
ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317956

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118080953) is oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is COc1ccc(-c2ccc3c(c2)N(C(=O)OC2CCOCC2)C[C@H](C)N3C(C)=O)cc1NS(C)(=O)=O.
What is the InChIKey of oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is IIIZGNDKQXMLJO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-16-15-27(25(30)35-20-9-11-34-12-10-20)23-14-19(5-7-22(23)28(16)17(2)29)18-6-8-24(33-3)21(13-18)26-36(4,31)32/h5-8,13-14,16,20,26H,9-12,15H2,1-4H3/t16-/m0/s1.
What are the key properties of oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 517.60 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).