3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine

C32H32N4O8S2 — CID 102109813

IUPAC3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H32N4O8S2/c1-21-7-13-25(14-8-21)45(37,38)35-31(23-11-17-27(41-3)29(19-23)43-5)34-36(46(39,40)26-15-9-22(2)10-16-26)32(33-35)24-12-18-28(42-4)30(20-24)44-6/h7-20H,1-6H3
InChIKeyJYAHWKFFIJARDZ-UHFFFAOYSA-N
MW664.76 g/mol
LogP4.76
Rot. Bonds10

About 3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine

3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine (PubChem CID 102109813) has the molecular formula C32H32N4O8S2 and a molecular weight of 664.76 g/mol. Its IUPAC name is 3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine
PubChem CID102109813
Molecular FormulaC32H32N4O8S2
Molecular Weight664.76 g/mol
Exact Mass664.17
IUPAC Name3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C32H32N4O8S2/c1-21-7-13-25(14-8-21)45(37,38)35-31(23-11-17-27(41-3)29(19-23)43-5)34-36(46(39,40)26-15-9-22(2)10-16-26)32(33-35)24-12-18-28(42-4)30(20-24)44-6/h7-20H,1-6H3
InChIKeyJYAHWKFFIJARDZ-UHFFFAOYSA-N
XLogP4.76
TPSA136.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.76
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-4H-pyrazol-3-one
CID 13399571
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3313964
3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3704662
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
1-methoxy-4-methyl-2-(4-methylphenyl)sulfonylbenzene
CID 145226676
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
5-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1,3-dihydropyrazole
CID 53453555
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
3,4-dimethoxy-N,N-bis(4-methylphenyl)benzenesulfonamide
CID 4626268
1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113077138

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine (CID 102109813) is 3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine is COc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine?
The InChIKey is JYAHWKFFIJARDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O8S2/c1-21-7-13-25(14-8-21)45(37,38)35-31(23-11-17-27(41-3)29(19-23)43-5)34-36(46(39,40)26-15-9-22(2)10-16-26)32(33-35)24-12-18-28(42-4)30(20-24)44-6/h7-20H,1-6H3.
What are the key properties of 3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine?
3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine has a molecular weight of 664.76 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine is sourced from PubChem (CID 102109813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).