methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

C31H29N3O7S — CID 5019268

IUPACmethyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NN=Cc2ccccc2OCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C31H29N3O7S/c1-3-40-25-16-18-26(19-17-25)42(37,38)34-28-10-6-5-9-27(28)30(35)33-32-20-24-8-4-7-11-29(24)41-21-22-12-14-23(15-13-22)31(36)39-2/h4-20,34H,3,21H2,1-2H3,(H,33,35)
InChIKeyDYFZVYFZZGXYMP-UHFFFAOYSA-N
MW587.65 g/mol
LogP5.02
Rot. Bonds12

About methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 5019268) has the molecular formula C31H29N3O7S and a molecular weight of 587.65 g/mol. Its IUPAC name is methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
PubChem CID5019268
Molecular FormulaC31H29N3O7S
Molecular Weight587.65 g/mol
Exact Mass587.17
IUPAC Namemethyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NN=Cc2ccccc2OCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C31H29N3O7S/c1-3-40-25-16-18-26(19-17-25)42(37,38)34-28-10-6-5-9-27(28)30(35)33-32-20-24-8-4-7-11-29(24)41-21-22-12-14-23(15-13-22)31(36)39-2/h4-20,34H,3,21H2,1-2H3,(H,33,35)
InChIKeyDYFZVYFZZGXYMP-UHFFFAOYSA-N
XLogP5.02
TPSA132.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(Z)-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 6057527
methyl 4-[[2-[(E)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 51060766
[4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
CID 4690098
methyl 4-[[2-[(carbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2165957
methyl 4-[[2-[(methoxycarbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2590045
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 135562401
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4153906
2-[(4-ethoxyphenyl)sulfonylamino]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 25360739
methyl 4-[[2-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6906959
2-[(4-ethoxyphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 4060518
methyl 4-[[2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 7986305
methyl 2-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]sulfonylamino]benzoate
CID 68579485

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (CID 5019268) is methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NN=Cc2ccccc2OCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is DYFZVYFZZGXYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7S/c1-3-40-25-16-18-26(19-17-25)42(37,38)34-28-10-6-5-9-27(28)30(35)33-32-20-24-8-4-7-11-29(24)41-21-22-12-14-23(15-13-22)31(36)39-2/h4-20,34H,3,21H2,1-2H3,(H,33,35).
What are the key properties of methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 587.65 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[[2-[(4-ethoxyphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 5019268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).