(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one

C20H22N2O4S — CID 24730389

IUPAC(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-4-13(2)18-19(23)21-16-12-15(27(3,25)26)10-11-17(16)22(18)20(24)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3,(H,21,23)/t13-,18-/m0/s1
InChIKeyGWEVPJBEHDGDDL-UGSOOPFHSA-N
MW386.47 g/mol
LogP3.10
Rot. Bonds4

About (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one

(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one (PubChem CID 24730389) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
PubChem CID24730389
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
SMILESCC[C@H](C)[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-4-13(2)18-19(23)21-16-12-15(27(3,25)26)10-11-17(16)22(18)20(24)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3,(H,21,23)/t13-,18-/m0/s1
InChIKeyGWEVPJBEHDGDDL-UGSOOPFHSA-N
XLogP3.10
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-methylpropanamide
CID 5309738
4-(4-Methylsulfonylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 2526913
2-[4-(phenylcarbonyl)piperazinyl]-N-(4-sulfamoylphenyl)acetamide
CID 1146666
1-[(1,4-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]-N-(2-methylphenyl)prolinamide
CID 15944869
N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-4-fluorobenzamide
CID 15945308
1-[(1,4-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]-N-(3-ethylphenyl)prolinamide
CID 16009911
6-{[4-(4-Acetylphenyl)piperazin-1-YL]sulfonyl}-7-methyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione
CID 16021620
N-butyl-2-[(4-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16023707
4-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 16231340
N-(4-acetylphenyl)-3-[(1,4-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]propanamide
CID 23603045
N-benzyl-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-N-ethylpropanamide
CID 23603123
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-methylsulfonylphenyl)benzamide
CID 24818234

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one (CID 24730389) is (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one is CC[C@H](C)[C@H]1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)c1ccccc1.
What is the InChIKey of (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The InChIKey is GWEVPJBEHDGDDL-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-4-13(2)18-19(23)21-16-12-15(27(3,25)26)10-11-17(16)22(18)20(24)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3,(H,21,23)/t13-,18-/m0/s1.
What are the key properties of (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
(3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one has a molecular weight of 386.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzoyl-3-[(2S)-butan-2-yl]-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 24730389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).