4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide

C25H26N2O3S — CID 134937494

IUPAC4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
SMILESCC1=C(C)C(=N/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)C(C)=C(C)C1=O
InChIInChI=1S/C25H26N2O3S/c1-15-7-11-21(12-8-15)25(27-31(29,30)22-13-9-16(2)10-14-22)26-23-17(3)19(5)24(28)20(6)18(23)4/h7-14H,1-6H3/b27-25+
InChIKeyMRZNBIPWHKUGCN-IMVLJIQESA-N
MW434.56 g/mol
LogP5.14
Rot. Bonds3

About 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide

4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide (PubChem CID 134937494) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide.

Molecular Properties

Compound Name4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
PubChem CID134937494
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
SMILESCC1=C(C)C(=N/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)C(C)=C(C)C1=O
InChIInChI=1S/C25H26N2O3S/c1-15-7-11-21(12-8-15)25(27-31(29,30)22-13-9-16(2)10-14-22)26-23-17(3)19(5)24(28)20(6)18(23)4/h7-14H,1-6H3/b27-25+
InChIKeyMRZNBIPWHKUGCN-IMVLJIQESA-N
XLogP5.14
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The IUPAC name of 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide (CID 134937494) is 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide.
What is the SMILES notation for 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The canonical SMILES for 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide is CC1=C(C)C(=N/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)C(C)=C(C)C1=O.
What is the InChIKey of 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
The InChIKey is MRZNBIPWHKUGCN-IMVLJIQESA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-15-7-11-21(12-8-15)25(27-31(29,30)22-13-9-16(2)10-14-22)26-23-17(3)19(5)24(28)20(6)18(23)4/h7-14H,1-6H3/b27-25+.
What are the key properties of 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide?
4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide has a molecular weight of 434.56 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide is sourced from PubChem (CID 134937494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).