[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

C28H22ClN3O6S — CID 4225717

IUPAC[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H22ClN3O6S/c1-37-26-17-19(7-16-25(26)38-28(34)21-8-12-22(29)13-9-21)18-30-31-27(33)20-10-14-23(15-11-20)32-39(35,36)24-5-3-2-4-6-24/h2-18,32H,1H3,(H,31,33)
InChIKeyYVJPOBZQJRQBOS-UHFFFAOYSA-N
MW564.02 g/mol
LogP5.13
Rot. Bonds9

About [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 4225717) has the molecular formula C28H22ClN3O6S and a molecular weight of 564.02 g/mol. Its IUPAC name is [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
PubChem CID4225717
Molecular FormulaC28H22ClN3O6S
Molecular Weight564.02 g/mol
Exact Mass563.09
IUPAC Name[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H22ClN3O6S/c1-37-26-17-19(7-16-25(26)38-28(34)21-8-12-22(29)13-9-21)18-30-31-27(33)20-10-14-23(15-11-20)32-39(35,36)24-5-3-2-4-6-24/h2-18,32H,1H3,(H,31,33)
InChIKeyYVJPOBZQJRQBOS-UHFFFAOYSA-N
XLogP5.13
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.02
LogP ≤ 55.13
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] benzoate
CID 3352220
4-[(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 4586395
[4-[(Z)-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 6036795
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3868833
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3696293
[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6244389
[2-methoxy-4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 6303307
[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-[[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
CID 4690098
[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 110340983

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 4225717) is [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is YVJPOBZQJRQBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O6S/c1-37-26-17-19(7-16-25(26)38-28(34)21-8-12-22(29)13-9-21)18-30-31-27(33)20-10-14-23(15-11-20)32-39(35,36)24-5-3-2-4-6-24/h2-18,32H,1H3,(H,31,33).
What are the key properties of [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate?
[4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 564.02 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 4225717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).