N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

C24H24N2O3S — CID 6753476

IUPACN-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCC1=C/C(=N\C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2)C(C(C)C)=CC1=O
InChIInChI=1S/C24H24N2O3S/c1-16(2)21-15-23(27)18(4)14-22(21)25-24(19-8-6-5-7-9-19)26-30(28,29)20-12-10-17(3)11-13-20/h5-16H,1-4H3/b25-22+,26-24+
InChIKeyKOKHZVBJVLZJKA-QEZOTKPESA-N
MW420.53 g/mol
LogP4.68
Rot. Bonds4

About N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (PubChem CID 6753476) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
PubChem CID6753476
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCC1=C/C(=N\C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2)C(C(C)C)=CC1=O
InChIInChI=1S/C24H24N2O3S/c1-16(2)21-15-23(27)18(4)14-22(21)25-24(19-8-6-5-7-9-19)26-30(28,29)20-12-10-17(3)11-13-20/h5-16H,1-4H3/b25-22+,26-24+
InChIKeyKOKHZVBJVLZJKA-QEZOTKPESA-N
XLogP4.68
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.68
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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Related Compounds

N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
CID 75408906
N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 18390883
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 15892909
N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 6075577
4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 2303263
methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate
CID 6851656
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
N'-(benzenesulfonyl)-N-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 6753166
[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate
CID 6527508
N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylethanimidamide
CID 4531375
N'-(benzenesulfonyl)-N-methyl-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2873223

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (CID 6753476) is N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is CC1=C/C(=N\C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2)C(C(C)C)=CC1=O.
What is the InChIKey of N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The InChIKey is KOKHZVBJVLZJKA-QEZOTKPESA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-16(2)21-15-23(27)18(4)14-22(21)25-24(19-8-6-5-7-9-19)26-30(28,29)20-12-10-17(3)11-13-20/h5-16H,1-4H3/b25-22+,26-24+.
What are the key properties of N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide has a molecular weight of 420.53 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 6753476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).