4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile

C30H22N6O4S2 — CID 102109815

IUPAC4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2N=C(c3ccc(C#N)cc3)N(S(=O)(=O)c3ccc(C)cc3)N=C2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H22N6O4S2/c1-21-3-15-27(16-4-21)41(37,38)35-29(25-11-7-23(19-31)8-12-25)34-36(42(39,40)28-17-5-22(2)6-18-28)30(33-35)26-13-9-24(20-32)10-14-26/h3-18H,1-2H3
InChIKeyQLSPBEHEBBWDLJ-UHFFFAOYSA-N
MW594.68 g/mol
LogP4.47
Rot. Bonds6

About 4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile

4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile (PubChem CID 102109815) has the molecular formula C30H22N6O4S2 and a molecular weight of 594.68 g/mol. Its IUPAC name is 4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile
PubChem CID102109815
Molecular FormulaC30H22N6O4S2
Molecular Weight594.68 g/mol
Exact Mass594.11
IUPAC Name4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)N2N=C(c3ccc(C#N)cc3)N(S(=O)(=O)c3ccc(C)cc3)N=C2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H22N6O4S2/c1-21-3-15-27(16-4-21)41(37,38)35-29(25-11-7-23(19-31)8-12-25)34-36(42(39,40)28-17-5-22(2)6-18-28)30(33-35)26-13-9-24(20-32)10-14-26/h3-18H,1-2H3
InChIKeyQLSPBEHEBBWDLJ-UHFFFAOYSA-N
XLogP4.47
TPSA147.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.68
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile with MolForge

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Related Compounds

3,6-bis(3,4-dimethoxyphenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazine
CID 102109813
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681
1,4-bis-(4-methylphenyl)sulfonyl-3,6-bis(2-nitrophenyl)-1,2,4,5-tetrazine
CID 154722122
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996016
4-(4-cyanophenyl)-N-(4,6-dimethyl-2-pyridinyl)benzenesulfonamide
CID 71579772
4-(2,2,6,6-tetramethylmorpholin-4-yl)sulfonylbenzonitrile
CID 102743888
N-(4-cyanophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43889711
N-(4-cyanophenyl)-4-methyl-N-phenylbenzenesulfonamide
CID 22292988
2,5-dimethyl-1-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpyrrole
CID 139886765
4-[4-(3-oxopyrrolidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369485

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile (CID 102109815) is 4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile is Cc1ccc(S(=O)(=O)N2N=C(c3ccc(C#N)cc3)N(S(=O)(=O)c3ccc(C)cc3)N=C2c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile?
The InChIKey is QLSPBEHEBBWDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N6O4S2/c1-21-3-15-27(16-4-21)41(37,38)35-29(25-11-7-23(19-31)8-12-25)34-36(42(39,40)28-17-5-22(2)6-18-28)30(33-35)26-13-9-24(20-32)10-14-26/h3-18H,1-2H3.
What are the key properties of 4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile?
4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile has a molecular weight of 594.68 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile is sourced from PubChem (CID 102109815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).