[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate

C30H27N3O6S — CID 4218556

IUPAC[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C30H27N3O6S/c1-3-38-28-19-22(11-18-27(28)39-30(35)24-7-5-4-6-8-24)20-31-32-29(34)23-12-14-25(15-13-23)33-40(36,37)26-16-9-21(2)10-17-26/h4-20,33H,3H2,1-2H3,(H,32,34)
InChIKeyFJROWAWJQBRURB-UHFFFAOYSA-N
MW557.63 g/mol
LogP5.18
Rot. Bonds10

About [2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate

[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 4218556) has the molecular formula C30H27N3O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is [2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID4218556
Molecular FormulaC30H27N3O6S
Molecular Weight557.63 g/mol
Exact Mass557.16
IUPAC Name[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C30H27N3O6S/c1-3-38-28-19-22(11-18-27(28)39-30(35)24-7-5-4-6-8-24)20-31-32-29(34)23-12-14-25(15-13-23)33-40(36,37)26-16-9-21(2)10-17-26/h4-20,33H,3H2,1-2H3,(H,32,34)
InChIKeyFJROWAWJQBRURB-UHFFFAOYSA-N
XLogP5.18
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 55.18
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

[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 6036795
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4078095
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3696293
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4225717
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
[4-[(Z)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540117
[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 [2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate (CID 4218556) is [2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate is CCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is FJROWAWJQBRURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6S/c1-3-38-28-19-22(11-18-27(28)39-30(35)24-7-5-4-6-8-24)20-31-32-29(34)23-12-14-25(15-13-23)33-40(36,37)26-16-9-21(2)10-17-26/h4-20,33H,3H2,1-2H3,(H,32,34).
What are the key properties of [2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 557.63 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 4218556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).