4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol

C22H22N2O4S — CID 135749534

IUPAC4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol
SMILESCOc1ccc(O)c(/C(C)=N/Nc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C22H22N2O4S/c1-15-4-9-19(10-5-15)29(26,27)20-11-6-17(7-12-20)24-23-16(2)21-14-18(28-3)8-13-22(21)25/h4-14,24-25H,1-3H3/b23-16+
InChIKeyWVDQFMHUXIJJRU-XQNSMLJCSA-N
MW410.50 g/mol
LogP4.38
Rot. Bonds6

About 4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol

4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol (PubChem CID 135749534) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol
PubChem CID135749534
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol
SMILESCOc1ccc(O)c(/C(C)=N/Nc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C22H22N2O4S/c1-15-4-9-19(10-5-15)29(26,27)20-11-6-17(7-12-20)24-23-16(2)21-14-18(28-3)8-13-22(21)25/h4-14,24-25H,1-3H3/b23-16+
InChIKeyWVDQFMHUXIJJRU-XQNSMLJCSA-N
XLogP4.38
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2Z)-2-[1-(2,5-dimethoxyphenyl)ethylidene]hydrazinyl]benzoate
CID 7734089
2-(N-anilino-C-methylcarbonimidoyl)-4-methylphenol
CID 5240881
2-[(Z)-N-anilino-C-methylcarbonimidoyl]-4-methylphenol
CID 136704879
2-[(E)-N-(4-chloroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol;hydrochloride
CID 135675803
ethyl N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]carbamate
CID 135758776
5-[(Z)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]thiophene-2-carboxylate
CID 8826589
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606
4-[(Z)-N-(4-methoxyanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 121473240
2-chloro-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]benzamide
CID 135824437
1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 3005303
2-hydroxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 11086863
4-methoxy-N-[(E)-1-[4-[4-[(E)-N-(4-methoxyanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline
CID 146304253

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol?
The IUPAC name of 4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol (CID 135749534) is 4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol.
What is the SMILES notation for 4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol?
The canonical SMILES for 4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol is COc1ccc(O)c(/C(C)=N/Nc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)c1.
What is the InChIKey of 4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol?
The InChIKey is WVDQFMHUXIJJRU-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15-4-9-19(10-5-15)29(26,27)20-11-6-17(7-12-20)24-23-16(2)21-14-18(28-3)8-13-22(21)25/h4-14,24-25H,1-3H3/b23-16+.
What are the key properties of 4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol?
4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol has a molecular weight of 410.50 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(E)-C-methyl-N-[4-(4-methylphenyl)sulfonylanilino]carbonimidoyl]phenol is sourced from PubChem (CID 135749534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).