[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

C29H23Cl2N3O6S — CID 6303307

IUPAC[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H23Cl2N3O6S/c1-18-3-11-23(12-4-18)41(37,38)34-22-9-6-20(7-10-22)28(35)33-32-17-19-5-14-26(27(15-19)39-2)40-29(36)21-8-13-24(30)25(31)16-21/h3-17,34H,1-2H3,(H,33,35)/b32-17-
InChIKeyFFVXYHYNDDPGMN-KYHGBAKBSA-N
MW612.49 g/mol
LogP6.09
Rot. Bonds9

About [2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 6303307) has the molecular formula C29H23Cl2N3O6S and a molecular weight of 612.49 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
PubChem CID6303307
Molecular FormulaC29H23Cl2N3O6S
Molecular Weight612.49 g/mol
Exact Mass611.07
IUPAC Name[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H23Cl2N3O6S/c1-18-3-11-23(12-4-18)41(37,38)34-22-9-6-20(7-10-22)28(35)33-32-17-19-5-14-26(27(15-19)39-2)40-29(36)21-8-13-24(30)25(31)16-21/h3-17,34H,1-2H3,(H,33,35)/b32-17-
InChIKeyFFVXYHYNDDPGMN-KYHGBAKBSA-N
XLogP6.09
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.49
LogP ≤ 56.09
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-[[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4057032
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3696293
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4225717
4-[(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 4586395
[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4243627
[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3738344
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618
[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
[2-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1002031
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4248850

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (CID 6303307) is [2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is COc1cc(/C=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The InChIKey is FFVXYHYNDDPGMN-KYHGBAKBSA-N. The full InChI is InChI=1S/C29H23Cl2N3O6S/c1-18-3-11-23(12-4-18)41(37,38)34-22-9-6-20(7-10-22)28(35)33-32-17-19-5-14-26(27(15-19)39-2)40-29(36)21-8-13-24(30)25(31)16-21/h3-17,34H,1-2H3,(H,33,35)/b32-17-.
What are the key properties of [2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 612.49 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 6303307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).