[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

C26H27N3O9S — CID 124535245

IUPAC[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N\NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H27N3O9S/c1-34-19-11-13-22(35-2)21(15-19)29(39(32,33)20-8-6-5-7-9-20)17-25(30)28-27-16-18-10-12-23(24(14-18)36-3)38-26(31)37-4/h5-16H,17H2,1-4H3,(H,28,30)/b27-16-
InChIKeyAZFAOPDPXFLLCR-YUMHPJSZSA-N
MW557.58 g/mol
LogP3.20
Rot. Bonds11

About [4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (PubChem CID 124535245) has the molecular formula C26H27N3O9S and a molecular weight of 557.58 g/mol. Its IUPAC name is [4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
PubChem CID124535245
Molecular FormulaC26H27N3O9S
Molecular Weight557.58 g/mol
Exact Mass557.15
IUPAC Name[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N\NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H27N3O9S/c1-34-19-11-13-22(35-2)21(15-19)29(39(32,33)20-8-6-5-7-9-20)17-25(30)28-27-16-18-10-12-23(24(14-18)36-3)38-26(31)37-4/h5-16H,17H2,1-4H3,(H,28,30)/b27-16-
InChIKeyAZFAOPDPXFLLCR-YUMHPJSZSA-N
XLogP3.20
TPSA142.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6310929
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(E)-[3-bromo-4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 43876794
[4-[(E)-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 43882059
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 2250542
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126131225
[4-[(Z)-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126145030
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126117774
[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 4233544
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 124544379
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 126127497
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 126115651
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(3-fluorophenyl)methylideneamino]acetamide
CID 126146573

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The IUPAC name of [4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (CID 124535245) is [4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.
What is the SMILES notation for [4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The canonical SMILES for [4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is COC(=O)Oc1ccc(/C=N\NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of [4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The InChIKey is AZFAOPDPXFLLCR-YUMHPJSZSA-N. The full InChI is InChI=1S/C26H27N3O9S/c1-34-19-11-13-22(35-2)21(15-19)29(39(32,33)20-8-6-5-7-9-20)17-25(30)28-27-16-18-10-12-23(24(14-18)36-3)38-26(31)37-4/h5-16H,17H2,1-4H3,(H,28,30)/b27-16-.
What are the key properties of [4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate has a molecular weight of 557.58 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is sourced from PubChem (CID 124535245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).