[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C29H24ClN3O6S — CID 3696293

IUPAC[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C29H24ClN3O6S/c1-19-7-14-23(15-8-19)40(36,37)33-22-12-10-21(11-13-22)28(34)32-31-18-20-9-16-26(27(17-20)38-2)39-29(35)24-5-3-4-6-25(24)30/h3-18,33H,1-2H3,(H,32,34)
InChIKeyAGBIJLKWGUPFLZ-UHFFFAOYSA-N
MW578.05 g/mol
LogP5.44
Rot. Bonds9

About [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 3696293) has the molecular formula C29H24ClN3O6S and a molecular weight of 578.05 g/mol. Its IUPAC name is [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID3696293
Molecular FormulaC29H24ClN3O6S
Molecular Weight578.05 g/mol
Exact Mass577.11
IUPAC Name[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C29H24ClN3O6S/c1-19-7-14-23(15-8-19)40(36,37)33-22-12-10-21(11-13-22)28(34)32-31-18-20-9-16-26(27(17-20)38-2)39-29(35)24-5-3-4-6-25(24)30/h3-18,33H,1-2H3,(H,32,34)
InChIKeyAGBIJLKWGUPFLZ-UHFFFAOYSA-N
XLogP5.44
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.05
LogP ≤ 55.44
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

[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 6303307
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4225717
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
[4-[[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4057032
4-[(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 4586395
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4276953
[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3670411
[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3710426
[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4218556
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3868833
[4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6023250

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 3696293) is [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is COc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is AGBIJLKWGUPFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O6S/c1-19-7-14-23(15-8-19)40(36,37)33-22-12-10-21(11-13-22)28(34)32-31-18-20-9-16-26(27(17-20)38-2)39-29(35)24-5-3-4-6-25(24)30/h3-18,33H,1-2H3,(H,32,34).
What are the key properties of [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 578.05 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3696293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).