[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

C25H24ClN3O8S — CID 4233544

IUPAC[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C=NNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C25H24ClN3O8S/c1-34-20-9-11-21(12-10-20)38(32,33)29(19-7-5-18(26)6-8-19)16-24(30)28-27-15-17-4-13-22(23(14-17)35-2)37-25(31)36-3/h4-15H,16H2,1-3H3,(H,28,30)
InChIKeyJJEYCKMRYDLJDG-UHFFFAOYSA-N
MW562.00 g/mol
LogP3.85
Rot. Bonds10

About [4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (PubChem CID 4233544) has the molecular formula C25H24ClN3O8S and a molecular weight of 562.00 g/mol. Its IUPAC name is [4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
PubChem CID4233544
Molecular FormulaC25H24ClN3O8S
Molecular Weight562.00 g/mol
Exact Mass561.10
IUPAC Name[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C=NNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C25H24ClN3O8S/c1-34-20-9-11-21(12-10-20)38(32,33)29(19-7-5-18(26)6-8-19)16-24(30)28-27-15-17-4-13-22(23(14-17)35-2)37-25(31)36-3/h4-15H,16H2,1-3H3,(H,28,30)
InChIKeyJJEYCKMRYDLJDG-UHFFFAOYSA-N
XLogP3.85
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.00
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 126189834
[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-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135951708
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6310929
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136905651
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535245
[4-[(Z)-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124534944
2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044724
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43880719
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126035694
N-[(2,4-dichlorophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 3936018

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The IUPAC name of [4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (CID 4233544) is [4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.
What is the SMILES notation for [4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The canonical SMILES for [4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is COC(=O)Oc1ccc(C=NNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1OC.
What is the InChIKey of [4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The InChIKey is JJEYCKMRYDLJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O8S/c1-34-20-9-11-21(12-10-20)38(32,33)29(19-7-5-18(26)6-8-19)16-24(30)28-27-15-17-4-13-22(23(14-17)35-2)37-25(31)36-3/h4-15H,16H2,1-3H3,(H,28,30).
What are the key properties of [4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate has a molecular weight of 562.00 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is sourced from PubChem (CID 4233544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).