butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

C23H28N2O5S — CID 123180331

IUPACbutyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCCCOC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc21
InChIInChI=1S/C23H28N2O5S/c1-5-6-13-30-23(27)24-15-16(2)25(17(3)26)21-12-9-19(14-22(21)24)18-7-10-20(11-8-18)31(4,28)29/h7-12,14,16H,5-6,13,15H2,1-4H3
InChIKeyIBRMHKIWJBYZNB-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.26
Rot. Bonds5

About butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate

butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 123180331) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID123180331
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Namebutyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCCCOC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc21
InChIInChI=1S/C23H28N2O5S/c1-5-6-13-30-23(27)24-15-16(2)25(17(3)26)21-12-9-19(14-22(21)24)18-7-10-20(11-8-18)31(4,28)29/h7-12,14,16H,5-6,13,15H2,1-4H3
InChIKeyIBRMHKIWJBYZNB-UHFFFAOYSA-N
XLogP4.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123759905
ethyl (3S)-4-acetyl-7-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 158114489
ethyl 4-acetyl-7-(3-ethylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123514612
ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123219271
1-[(2S)-4-[5-(aminomethyl)furan-2-carbonyl]-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079402
ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317956
propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118079199
propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317800

Frequently Asked Questions

What is the IUPAC name of butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 123180331) is butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is CCCCOC(=O)N1CC(C)N(C(C)=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc21.
What is the InChIKey of butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is IBRMHKIWJBYZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-5-6-13-30-23(27)24-15-16(2)25(17(3)26)21-12-9-19(14-22(21)24)18-7-10-20(11-8-18)31(4,28)29/h7-12,14,16H,5-6,13,15H2,1-4H3.
What are the key properties of butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 123180331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).