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

C23H27N3O5S — CID 144846715

IUPACN-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C23H27N3O5S/c1-15-14-25(23(28)22-5-4-12-31-22)21-13-18(8-11-20(21)26(15)16(2)27)17-6-9-19(10-7-17)24-32(3,29)30/h6-11,13,15,22,24H,4-5,12,14H2,1-3H3/t15-,22?/m0/s1
InChIKeyYJMGYVJOOATULY-UEDXYCIISA-N
MW457.55 g/mol
LogP2.99
Rot. Bonds4

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

N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide (PubChem CID 144846715) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
PubChem CID144846715
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C23H27N3O5S/c1-15-14-25(23(28)22-5-4-12-31-22)21-13-18(8-11-20(21)26(15)16(2)27)17-6-9-19(10-7-17)24-32(3,29)30/h6-11,13,15,22,24H,4-5,12,14H2,1-3H3/t15-,22?/m0/s1
InChIKeyYJMGYVJOOATULY-UEDXYCIISA-N
XLogP2.99
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 146340607
N-[3-[(2S)-1-acetyl-2-methyl-4-(1-oxaspiro[4.7]dodecane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide
CID 146226544
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]phenyl]ethanesulfonamide
CID 118079571
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
1-[(2S)-2-methyl-4-(oxolane-2-carbonyl)-6-(3-pyrazolidin-1-ylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146340763
[(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
1-[(2S)-2-methyl-6-(1,3-oxazolidin-2-yl)-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146226497
N-[4-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-fluorophenyl]methanesulfonamide
CID 118079179
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123759905
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
N-[5-[(2S)-1-acetyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyphenyl]methanesulfonamide
CID 118079729

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide (CID 144846715) is N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide is CC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2N(C(=O)C2CCCO2)C[C@@H]1C.
What is the InChIKey of N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
The InChIKey is YJMGYVJOOATULY-UEDXYCIISA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15-14-25(23(28)22-5-4-12-31-22)21-13-18(8-11-20(21)26(15)16(2)27)17-6-9-19(10-7-17)24-32(3,29)30/h6-11,13,15,22,24H,4-5,12,14H2,1-3H3/t15-,22?/m0/s1.
What are the key properties of N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide?
N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide has a molecular weight of 457.55 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-1-acetyl-2-methyl-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 144846715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).