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

C29H25N3O6S — CID 3352220

IUPAC[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C29H25N3O6S/c1-20-8-15-25(16-9-20)39(35,36)32-24-13-11-22(12-14-24)28(33)31-30-19-21-10-17-26(27(18-21)37-2)38-29(34)23-6-4-3-5-7-23/h3-19,32H,1-2H3,(H,31,33)
InChIKeyFCLVSQSHMRRQBV-UHFFFAOYSA-N
MW543.60 g/mol
LogP4.79
Rot. Bonds9

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

[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 3352220) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID3352220
Molecular FormulaC29H25N3O6S
Molecular Weight543.60 g/mol
Exact Mass543.15
IUPAC Name[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C29H25N3O6S/c1-20-8-15-25(16-9-20)39(35,36)32-24-13-11-22(12-14-24)28(33)31-30-19-21-10-17-26(27(18-21)37-2)38-29(34)23-6-4-3-5-7-23/h3-19,32H,1-2H3,(H,31,33)
InChIKeyFCLVSQSHMRRQBV-UHFFFAOYSA-N
XLogP4.79
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 54.79
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-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4218556
[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
[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] 3-bromobenzoate
CID 3868833
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 6036795
[4-[[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 4057032
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4248850
[2-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1002031
[3-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061566

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate (CID 3352220) is [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate is COc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is FCLVSQSHMRRQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6S/c1-20-8-15-25(16-9-20)39(35,36)32-24-13-11-22(12-14-24)28(33)31-30-19-21-10-17-26(27(18-21)37-2)38-29(34)23-6-4-3-5-7-23/h3-19,32H,1-2H3,(H,31,33).
What are the key properties of [2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 543.60 g/mol, XLogP of 4.79, 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] benzoate is sourced from PubChem (CID 3352220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).