propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C24H28N2O5S — CID 123823782

IUPACpropan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cc2N(C(=O)OC(C)C)CC1C
InChIInChI=1S/C24H28N2O5S/c1-15(2)31-24(28)25-14-16(3)26(17(4)27)22-11-8-19(13-23(22)25)18-6-5-7-21(12-18)32(29,30)20-9-10-20/h5-8,11-13,15-16,20H,9-10,14H2,1-4H3
InChIKeyVUBPPQMAPUBARR-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.40
Rot. Bonds4

About propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 123823782) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID123823782
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Namepropan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cc2N(C(=O)OC(C)C)CC1C
InChIInChI=1S/C24H28N2O5S/c1-15(2)31-24(28)25-14-16(3)26(17(4)27)22-11-8-19(13-23(22)25)18-6-5-7-21(12-18)32(29,30)20-9-10-20/h5-8,11-13,15-16,20H,9-10,14H2,1-4H3
InChIKeyVUBPPQMAPUBARR-UHFFFAOYSA-N
XLogP4.40
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118317955
1-[4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123379105
propan-2-yl 4-acetyl-7-[3-(2-hydroxyethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123951850
ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123514612
propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317800
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081048
propan-2-yl 4-acetyl-7-[4-(dimethylsulfamoyl)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123796013
propan-2-yl 4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633
propan-2-yl (3S)-4-acetyl-3-methyl-7-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118317776
propan-2-yl 4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123389159
propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 123639611
propan-2-yl 4-acetyl-7-(5-aminopyrazin-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123738870

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 123823782) is propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cc2N(C(=O)OC(C)C)CC1C.
What is the InChIKey of propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is VUBPPQMAPUBARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-15(2)31-24(28)25-14-16(3)26(17(4)27)22-11-8-19(13-23(22)25)18-6-5-7-21(12-18)32(29,30)20-9-10-20/h5-8,11-13,15-16,20H,9-10,14H2,1-4H3.
What are the key properties of propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-acetyl-7-(3-cyclopropylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 123823782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).