ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C22H27N3O5S — CID 123219271

IUPACethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3ccc(NS(C)(=O)=O)c(C)c3)cc21
InChIInChI=1S/C22H27N3O5S/c1-6-30-22(27)24-13-15(3)25(16(4)26)20-10-8-18(12-21(20)24)17-7-9-19(14(2)11-17)23-31(5,28)29/h7-12,15,23H,6,13H2,1-5H3
InChIKeyGYLUSOXHBXVNBM-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.75
Rot. Bonds4

About ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 123219271) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID123219271
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3ccc(NS(C)(=O)=O)c(C)c3)cc21
InChIInChI=1S/C22H27N3O5S/c1-6-30-22(27)24-13-15(3)25(16(4)26)20-10-8-18(12-21(20)24)17-7-9-19(14(2)11-17)23-31(5,28)29/h7-12,15,23H,6,13H2,1-5H3
InChIKeyGYLUSOXHBXVNBM-UHFFFAOYSA-N
XLogP3.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317956
ethyl (3S)-4-acetyl-7-(4-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080828
propan-2-yl 4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633
ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123514612
ethyl 4-acetyl-7-[3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123310868
propan-2-yl 4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123389159
ethyl (3S)-4-acetyl-7-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 158114489
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079179
butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123180331
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-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080953
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 123219271) is ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3ccc(NS(C)(=O)=O)c(C)c3)cc21.
What is the InChIKey of ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is GYLUSOXHBXVNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-6-30-22(27)24-13-15(3)25(16(4)26)20-10-8-18(12-21(20)24)17-7-9-19(14(2)11-17)23-31(5,28)29/h7-12,15,23H,6,13H2,1-5H3.
What are the key properties of ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 123219271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).