1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C22H24N2O4S — CID 118080153

IUPAC1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H24N2O4S/c1-14-13-23(22(26)17-4-5-17)21-12-18(8-11-20(21)24(14)15(2)25)16-6-9-19(10-7-16)29(3,27)28/h6-12,14,17H,4-5,13H2,1-3H3/t14-/m0/s1
InChIKeyGRNBUOALSCLXHX-AWEZNQCLSA-N
MW412.51 g/mol
LogP3.26
Rot. Bonds3

About 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118080153) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118080153
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H24N2O4S/c1-14-13-23(22(26)17-4-5-17)21-12-18(8-11-20(21)24(14)15(2)25)16-6-9-19(10-7-16)29(3,27)28/h6-12,14,17H,4-5,13H2,1-3H3/t14-/m0/s1
InChIKeyGRNBUOALSCLXHX-AWEZNQCLSA-N
XLogP3.26
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone with MolForge

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Related Compounds

CID 118079501
CID 118079501
propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118080562
1-(2,5-Dimethylphenyl)-4-({1-[(4-methylphenyl)sulfonyl]cyclopropyl}carbonyl)piperazine
CID 16188814
[4-(2-Fluorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
CID 22429114
3-[(1,4-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]-N-methyl-N-(3-methylphenyl)propanamide
CID 16012288
3-(4-Methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194
[1-(4-Methylphenyl)sulfonylcyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 6621528
3-[(1,4-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]-N-methyl-N-(4-methylphenyl)propanamide
CID 6625492
4-(2-(4-(methylsulfonyl)phenyl)acetyl)-3,4-dihydroquinoxalin-2(1H)-one
CID 16864012
4-(2-(4-(ethylsulfonyl)phenyl)acetyl)-3,4-dihydroquinoxalin-2(1H)-one
CID 16864015
N-(2-(cyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-4-isopropylbenzenesulfonamide
CID 16944225
N-(2-(cyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(4-(methylsulfonyl)phenyl)propanamide
CID 91624485

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118080153) is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is GRNBUOALSCLXHX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-14-13-23(22(26)17-4-5-17)21-12-18(8-11-20(21)24(14)15(2)25)16-6-9-19(10-7-16)29(3,27)28/h6-12,14,17H,4-5,13H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 412.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118080153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).