4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide

C24H29N3O6S — CID 146340607

IUPAC4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCC(=O)N1c2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C24H29N3O6S/c1-16-15-26(24(30)23-4-3-13-33-23)22-14-19(7-10-21(22)27(16)17(2)29)18-5-8-20(9-6-18)34(31,32)25-11-12-28/h5-10,14,16,23,25,28H,3-4,11-13,15H2,1-2H3/t16-,23?/m0/s1
InChIKeySRJIWIZKZGPVQM-GZWBLTSWSA-N
MW487.58 g/mol
LogP1.89
Rot. Bonds6

About 4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide

4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 146340607) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID146340607
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCC(=O)N1c2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C24H29N3O6S/c1-16-15-26(24(30)23-4-3-13-33-23)22-14-19(7-10-21(22)27(16)17(2)29)18-5-8-20(9-6-18)34(31,32)25-11-12-28/h5-10,14,16,23,25,28H,3-4,11-13,15H2,1-2H3/t16-,23?/m0/s1
InChIKeySRJIWIZKZGPVQM-GZWBLTSWSA-N
XLogP1.89
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
CID 144846715
1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146340982
[(3S)-3-methyl-7-(4-methylsulfonylphenyl)-4-(2-propyl-1,2-oxazolidine-5-carbonyl)-2,3-dihydroquinoxalin-1-yl]-(oxolan-2-yl)methanone
CID 146340792
propan-2-yl 4-acetyl-7-[3-(2-hydroxyethylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123951850
4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide
CID 144846779
1-[4-(cyclobutanecarbonyl)-6-(4-ethylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123432990
1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146340763
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
1-[(2S)-2-methyl-6-(1,3-oxazolidin-2-yl)-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146226497
1-[(2S)-4-(cyclobutanecarbonyl)-2-methyl-6-(4-propan-2-ylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080315
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 146340607) is 4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide is CC(=O)N1c2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2N(C(=O)C2CCCO2)C[C@@H]1C.
What is the InChIKey of 4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is SRJIWIZKZGPVQM-GZWBLTSWSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-16-15-26(24(30)23-4-3-13-33-23)22-14-19(7-10-21(22)27(16)17(2)29)18-5-8-20(9-6-18)34(31,32)25-11-12-28/h5-10,14,16,23,25,28H,3-4,11-13,15H2,1-2H3/t16-,23?/m0/s1.
What are the key properties of 4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 487.58 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 146340607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).