2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate

C21H21N2O5S- — CID 22284328

IUPAC2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate
SMILESCC(C)C1C(=O)N(CC(=O)[O-])C(c2ccccc2)=CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O5S/c1-15(2)20-21(26)22(14-19(24)25)18(16-9-5-3-6-10-16)13-23(20)29(27,28)17-11-7-4-8-12-17/h3-13,15,20H,14H2,1-2H3,(H,24,25)/p-1
InChIKeyMYNCTUQICKYJKL-UHFFFAOYSA-M
MW413.48 g/mol
LogP1.29
Rot. Bonds6

About 2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate

2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate (PubChem CID 22284328) has the molecular formula C21H21N2O5S- and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate
PubChem CID22284328
Molecular FormulaC21H21N2O5S-
Molecular Weight413.48 g/mol
Exact Mass413.12
IUPAC Name2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate
SMILESCC(C)C1C(=O)N(CC(=O)[O-])C(c2ccccc2)=CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H22N2O5S/c1-15(2)20-21(26)22(14-19(24)25)18(16-9-5-3-6-10-16)13-23(20)29(27,28)17-11-7-4-8-12-17/h3-13,15,20H,14H2,1-2H3,(H,24,25)/p-1
InChIKeyMYNCTUQICKYJKL-UHFFFAOYSA-M
XLogP1.29
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid
CID 22284129
2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
CID 87979021
ethyl 2-[3-oxo-1-(2-phenoxyacetyl)-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate
CID 90771332
2-[(2R)-1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4-dimethylsilyloxy-3-hydroxy-5,5-dimethyl-1-phenylhexan-2-yl]acetamide
CID 173208427
N-[1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetamide
CID 142653564
(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-yl-2,3-dihydropyrrole
CID 12023220
4-(cyclohexanecarbonyl)-6-phenyl-3-propan-2-yl-1,3-dihydropyrazin-2-one
CID 22284800
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26809065
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-4H-pyridine
CID 122203533
1-(benzenesulfonyl)-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 110387691
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate?
The IUPAC name of 2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate (CID 22284328) is 2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate?
The canonical SMILES for 2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate is CC(C)C1C(=O)N(CC(=O)[O-])C(c2ccccc2)=CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate?
The InChIKey is MYNCTUQICKYJKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O5S/c1-15(2)20-21(26)22(14-19(24)25)18(16-9-5-3-6-10-16)13-23(20)29(27,28)17-11-7-4-8-12-17/h3-13,15,20H,14H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate?
2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate has a molecular weight of 413.48 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate is sourced from PubChem (CID 22284328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).