[4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate

C26H26N2O4S — CID 162406802

IUPAC[4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CN(S(=O)(=O)c3ccc(C)cc3)C(C)=CN2c2ccccc2)cc1
InChIInChI=1S/C26H26N2O4S/c1-19-9-15-25(16-10-19)33(30,31)28-18-26(22-11-13-24(14-12-22)32-21(3)29)27(17-20(28)2)23-7-5-4-6-8-23/h4-17,26H,18H2,1-3H3
InChIKeyNHKXSZZWSZANLB-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.03
Rot. Bonds5

About [4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate

[4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate (PubChem CID 162406802) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is [4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate
PubChem CID162406802
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name[4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CN(S(=O)(=O)c3ccc(C)cc3)C(C)=CN2c2ccccc2)cc1
InChIInChI=1S/C26H26N2O4S/c1-19-9-15-25(16-10-19)33(30,31)28-18-26(22-11-13-24(14-12-22)32-21(3)29)27(17-20(28)2)23-7-5-4-6-8-23/h4-17,26H,18H2,1-3H3
InChIKeyNHKXSZZWSZANLB-UHFFFAOYSA-N
XLogP5.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(4-iodophenyl)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrazine
CID 162406807
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidin-2-one
CID 15418830
(2Z)-2-benzylidene-1-(4-methylphenyl)sulfonyl-4,5-diphenylpiperazine
CID 162406799
[4-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 7065243
(4-methylphenyl) acetate;zinc
CID 159589232
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
[(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate
CID 122394104
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480

Frequently Asked Questions

What is the IUPAC name of [4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate?
The IUPAC name of [4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate (CID 162406802) is [4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C2CN(S(=O)(=O)c3ccc(C)cc3)C(C)=CN2c2ccccc2)cc1.
What is the InChIKey of [4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate?
The InChIKey is NHKXSZZWSZANLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-19-9-15-25(16-10-19)33(30,31)28-18-26(22-11-13-24(14-12-22)32-21(3)29)27(17-20(28)2)23-7-5-4-6-8-23/h4-17,26H,18H2,1-3H3.
What are the key properties of [4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate?
[4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate has a molecular weight of 462.57 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-2,3-dihydropyrazin-2-yl]phenyl] acetate is sourced from PubChem (CID 162406802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).