[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate

C17H19NO5S — CID 6527509

IUPAC[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)O/N=C2/C=C(C)C(=O)C=C2C(C)C)cc1
InChIInChI=1S/C17H19NO5S/c1-11(2)15-10-17(19)12(3)9-16(15)18-23-24(20,21)14-7-5-13(22-4)6-8-14/h5-11H,1-4H3/b18-16-
InChIKeyCOBLPRIAJVWWSQ-VLGSPTGOSA-N
MW349.41 g/mol
LogP2.87
Rot. Bonds5

About [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate

[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate (PubChem CID 6527509) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate
PubChem CID6527509
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)O/N=C2/C=C(C)C(=O)C=C2C(C)C)cc1
InChIInChI=1S/C17H19NO5S/c1-11(2)15-10-17(19)12(3)9-16(15)18-23-24(20,21)14-7-5-13(22-4)6-8-14/h5-11H,1-4H3/b18-16-
InChIKeyCOBLPRIAJVWWSQ-VLGSPTGOSA-N
XLogP2.87
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
CID 5396574
[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate
CID 5245200
4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 3551741
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate
CID 6125794
(NZ)-4-methoxy-N-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6125311
[(5-cyclohexyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzenesulfonate
CID 75249343
4-(4-methoxyphenyl)imino-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 12729570
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzenesulfonate
CID 6178031
[(Z)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124422
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413

Frequently Asked Questions

What is the IUPAC name of [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate?
The IUPAC name of [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate (CID 6527509) is [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate.
What is the SMILES notation for [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate?
The canonical SMILES for [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)O/N=C2/C=C(C)C(=O)C=C2C(C)C)cc1.
What is the InChIKey of [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate?
The InChIKey is COBLPRIAJVWWSQ-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-11(2)15-10-17(19)12(3)9-16(15)18-23-24(20,21)14-7-5-13(22-4)6-8-14/h5-11H,1-4H3/b18-16-.
What are the key properties of [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate?
[(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate has a molecular weight of 349.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate is sourced from PubChem (CID 6527509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).