[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

C21H18N2O4S — CID 5439954

IUPAC[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N\NS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H18N2O4S/c1-16-7-11-18(12-8-16)21(24)27-19-13-9-17(10-14-19)15-22-23-28(25,26)20-5-3-2-4-6-20/h2-15,23H,1H3/b22-15-
InChIKeyKNPOCZVLSWTHLR-JCMHNJIXSA-N
MW394.45 g/mol
LogP3.53
Rot. Bonds6

About [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 5439954) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID5439954
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N\NS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C21H18N2O4S/c1-16-7-11-18(12-8-16)21(24)27-19-13-9-17(10-14-19)15-22-23-28(25,26)20-5-3-2-4-6-20/h2-15,23H,1H3/b22-15-
InChIKeyKNPOCZVLSWTHLR-JCMHNJIXSA-N
XLogP3.53
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(benzenesulfonylhydrazinylidene)methyl]phenyl] benzoate
CID 6164119
[4-[(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 4606656
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407
[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6872737
[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3505504
[4-[(E)-[(2-methoxy-5-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] benzoate
CID 110518046
[5-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 5430747
[4-[(Z)-[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6047938
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5115377
4-methyl-N-[(E)-[4-[(E)-2-phenylethenyl]phenyl]methylideneamino]benzenesulfonamide
CID 162516902
2-[4-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 5350476
2-[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenoxy]propanoic acid
CID 2897793

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (CID 5439954) is [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=N\NS(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is KNPOCZVLSWTHLR-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-16-7-11-18(12-8-16)21(24)27-19-13-9-17(10-14-19)15-22-23-28(25,26)20-5-3-2-4-6-20/h2-15,23H,1H3/b22-15-.
What are the key properties of [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 394.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 5439954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).