methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C21H25N3O8S — CID 126191607

IUPACmethyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C21H25N3O8S/c1-29-17-9-10-19(30-2)18(11-17)24(33(4,27)28)13-20(25)23-22-12-15-5-7-16(8-6-15)32-14-21(26)31-3/h5-12H,13-14H2,1-4H3,(H,23,25)/b22-12-
InChIKeyXWBBSJOTUJJNEJ-UUYOSTAYSA-N
MW479.51 g/mol
LogP1.17
Rot. Bonds11

About methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126191607) has the molecular formula C21H25N3O8S and a molecular weight of 479.51 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126191607
Molecular FormulaC21H25N3O8S
Molecular Weight479.51 g/mol
Exact Mass479.14
IUPAC Namemethyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N\NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C21H25N3O8S/c1-29-17-9-10-19(30-2)18(11-17)24(33(4,27)28)13-20(25)23-22-12-15-5-7-16(8-6-15)32-14-21(26)31-3/h5-12H,13-14H2,1-4H3,(H,23,25)/b22-12-
InChIKeyXWBBSJOTUJJNEJ-UUYOSTAYSA-N
XLogP1.17
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 51.17
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'}

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Related Compounds

methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190793
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044726
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126122771
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 126127497
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126034228
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126131225
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 126115651
methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838374
methyl 2-[4-[(Z)-[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6246445
methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838341
methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 43876827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126191607) is methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N\NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is XWBBSJOTUJJNEJ-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H25N3O8S/c1-29-17-9-10-19(30-2)18(11-17)24(33(4,27)28)13-20(25)23-22-12-15-5-7-16(8-6-15)32-14-21(26)31-3/h5-12H,13-14H2,1-4H3,(H,23,25)/b22-12-.
What are the key properties of methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 479.51 g/mol, XLogP of 1.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126191607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).