N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

C20H15ClN2O3S — CID 15892909

IUPACN-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)/N=C(\N=C2/C=CC(=O)C(Cl)=C2)c2ccccc2)cc1
InChIInChI=1S/C20H15ClN2O3S/c1-14-7-10-17(11-8-14)27(25,26)23-20(15-5-3-2-4-6-15)22-16-9-12-19(24)18(21)13-16/h2-13H,1H3/b22-16+,23-20-
InChIKeyGBKLYFFLGOBLBT-QGANTCJASA-N
MW398.87 g/mol
LogP3.83
Rot. Bonds3

About N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide

N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (PubChem CID 15892909) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
PubChem CID15892909
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC NameN-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)/N=C(\N=C2/C=CC(=O)C(Cl)=C2)c2ccccc2)cc1
InChIInChI=1S/C20H15ClN2O3S/c1-14-7-10-17(11-8-14)27(25,26)23-20(15-5-3-2-4-6-15)22-16-9-12-19(24)18(21)13-16/h2-13H,1H3/b22-16+,23-20-
InChIKeyGBKLYFFLGOBLBT-QGANTCJASA-N
XLogP3.83
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-bromo-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 6753166
N'-(benzenesulfonyl)-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 6075577
N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6753476
(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5400956
N'-(benzenesulfonyl)-N-(2-chloro-3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenecarboximidamide
CID 18390883
4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 2303263
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
(NE)-N-[(3-chlorophenyl)-phenylmethylidene]-4-methylbenzenesulfonamide
CID 134997731
4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 7731187
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
CID 810481

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide (CID 15892909) is N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is Cc1ccc(S(=O)(=O)/N=C(\N=C2/C=CC(=O)C(Cl)=C2)c2ccccc2)cc1.
What is the InChIKey of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
The InChIKey is GBKLYFFLGOBLBT-QGANTCJASA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-14-7-10-17(11-8-14)27(25,26)23-20(15-5-3-2-4-6-15)22-16-9-12-19(24)18(21)13-16/h2-13H,1H3/b22-16+,23-20-.
What are the key properties of N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide?
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide has a molecular weight of 398.87 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 15892909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).