[3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C29H25N3O6S — CID 51061566

IUPAC[3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c2)cc1
InChIInChI=1S/C29H25N3O6S/c1-20-6-16-27(17-7-20)39(35,36)32-24-12-8-22(9-13-24)28(33)31-30-19-21-4-3-5-26(18-21)38-29(34)23-10-14-25(37-2)15-11-23/h3-19,32H,1-2H3,(H,31,33)/b30-19+
InChIKeyLRZIQXQAINMGRX-NDZAJKAJSA-N
MW543.60 g/mol
LogP4.79
Rot. Bonds9

About [3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 51061566) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is [3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID51061566
Molecular FormulaC29H25N3O6S
Molecular Weight543.60 g/mol
Exact Mass543.15
IUPAC Name[3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c2)cc1
InChIInChI=1S/C29H25N3O6S/c1-20-6-16-27(17-7-20)39(35,36)32-24-12-8-22(9-13-24)28(33)31-30-19-21-4-3-5-26(18-21)38-29(34)23-10-14-25(37-2)15-11-23/h3-19,32H,1-2H3,(H,31,33)/b30-19+
InChIKeyLRZIQXQAINMGRX-NDZAJKAJSA-N
XLogP4.79
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
N-[(3-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4141300
[3-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3728498
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6024079
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
[4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6047938
4-(benzenesulfonamido)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6021387
4-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethylideneamino)benzamide
CID 3278229
4-methoxy-N-[(3-methylphenyl)methylideneamino]benzamide
CID 913508
[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4218556
[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 6303307

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 51061566) is [3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c2)cc1.
What is the InChIKey of [3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is LRZIQXQAINMGRX-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H25N3O6S/c1-20-6-16-27(17-7-20)39(35,36)32-24-12-8-22(9-13-24)28(33)31-30-19-21-4-3-5-26(18-21)38-29(34)23-10-14-25(37-2)15-11-23/h3-19,32H,1-2H3,(H,31,33)/b30-19+.
What are the key properties of [3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 543.60 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 51061566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).