[4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate

C30H26ClN3O7S — CID 4690098

IUPAC[4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2OC)cc1
InChIInChI=1S/C30H26ClN3O7S/c1-3-40-23-13-9-21(10-14-23)30(36)41-27-17-8-20(18-28(27)39-2)19-32-33-29(35)25-6-4-5-7-26(25)34-42(37,38)24-15-11-22(31)12-16-24/h4-19,34H,3H2,1-2H3,(H,33,35)
InChIKeyQAIQRSHWHZFKLB-UHFFFAOYSA-N
MW608.07 g/mol
LogP5.53
Rot. Bonds11

About [4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate

[4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate (PubChem CID 4690098) has the molecular formula C30H26ClN3O7S and a molecular weight of 608.07 g/mol. Its IUPAC name is [4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
PubChem CID4690098
Molecular FormulaC30H26ClN3O7S
Molecular Weight608.07 g/mol
Exact Mass607.12
IUPAC Name[4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2OC)cc1
InChIInChI=1S/C30H26ClN3O7S/c1-3-40-23-13-9-21(10-14-23)30(36)41-27-17-8-20(18-28(27)39-2)19-32-33-29(35)25-6-4-5-7-26(25)34-42(37,38)24-15-11-22(31)12-16-24/h4-19,34H,3H2,1-2H3,(H,33,35)
InChIKeyQAIQRSHWHZFKLB-UHFFFAOYSA-N
XLogP5.53
TPSA132.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.07
LogP ≤ 55.53
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 6070732
[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 6036795
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4225717
[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6024110
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540113
[4-[[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 3555400
[4-[(Z)-[[2-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6077288
[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 3457911
[4-[(Z)-[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6272067
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 5107096
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate (CID 4690098) is [4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc2OC)cc1.
What is the InChIKey of [4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
The InChIKey is QAIQRSHWHZFKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O7S/c1-3-40-23-13-9-21(10-14-23)30(36)41-27-17-8-20(18-28(27)39-2)19-32-33-29(35)25-6-4-5-7-26(25)34-42(37,38)24-15-11-22(31)12-16-24/h4-19,34H,3H2,1-2H3,(H,33,35).
What are the key properties of [4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate?
[4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate has a molecular weight of 608.07 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate is sourced from PubChem (CID 4690098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).