methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

C25H24ClN3O6S — CID 124544385

IUPACmethyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(/C=N\NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H24ClN3O6S/c1-18-11-12-20(14-23(18)26)29(36(32,33)22-9-4-3-5-10-22)16-24(30)28-27-15-19-7-6-8-21(13-19)35-17-25(31)34-2/h3-15H,16-17H2,1-2H3,(H,28,30)/b27-15-
InChIKeyHSPUWRLGIUGXTC-DICXZTSXSA-N
MW530.00 g/mol
LogP3.55
Rot. Bonds10

About methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 124544385) has the molecular formula C25H24ClN3O6S and a molecular weight of 530.00 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID124544385
Molecular FormulaC25H24ClN3O6S
Molecular Weight530.00 g/mol
Exact Mass529.11
IUPAC Namemethyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(/C=N\NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H24ClN3O6S/c1-18-11-12-20(14-23(18)26)29(36(32,33)22-9-4-3-5-10-22)16-24(30)28-27-15-19-7-6-8-21(13-19)35-17-25(31)34-2/h3-15H,16-17H2,1-2H3,(H,28,30)/b27-15-
InChIKeyHSPUWRLGIUGXTC-DICXZTSXSA-N
XLogP3.55
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 53.55
H-Bond Donors ≤ 51
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'}

Analyze methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 43876827
methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838374
methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3915007
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 28588222
N-[(Z)-benzylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126135336
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 3108667
methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126031996
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126131461
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
CID 124542800
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 92661778
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124535353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 124544385) is methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1cccc(/C=N\NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is HSPUWRLGIUGXTC-DICXZTSXSA-N. The full InChI is InChI=1S/C25H24ClN3O6S/c1-18-11-12-20(14-23(18)26)29(36(32,33)22-9-4-3-5-10-22)16-24(30)28-27-15-19-7-6-8-21(13-19)35-17-25(31)34-2/h3-15H,16-17H2,1-2H3,(H,28,30)/b27-15-.
What are the key properties of methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 530.00 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 124544385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).