methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

C25H25N3O7S — CID 5334257

IUPACmethyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O7S/c1-33-23-11-7-6-10-22(23)28(36(31,32)21-8-4-3-5-9-21)17-24(29)27-26-16-19-12-14-20(15-13-19)35-18-25(30)34-2/h3-16H,17-18H2,1-2H3,(H,27,29)/b26-16+
InChIKeyBNBBFTGNLHTAEL-WGOQTCKBSA-N
MW511.56 g/mol
LogP2.59
Rot. Bonds11

About methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 5334257) has the molecular formula C25H25N3O7S and a molecular weight of 511.56 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID5334257
Molecular FormulaC25H25N3O7S
Molecular Weight511.56 g/mol
Exact Mass511.14
IUPAC Namemethyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O7S/c1-33-23-11-7-6-10-22(23)28(36(31,32)21-8-4-3-5-9-21)17-24(29)27-26-16-19-12-14-20(15-13-19)35-18-25(30)34-2/h3-16H,17-18H2,1-2H3,(H,27,29)/b26-16+
InChIKeyBNBBFTGNLHTAEL-WGOQTCKBSA-N
XLogP2.59
TPSA123.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838341
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589725
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126034760
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-(N-methylanilino)phenyl]methylideneamino]acetamide
CID 4663625
methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3915007
methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838392
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033443
methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 43876827
N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589804
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6251943
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880767
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5028505

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 5334257) is methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N/NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is BNBBFTGNLHTAEL-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H25N3O7S/c1-33-23-11-7-6-10-22(23)28(36(31,32)21-8-4-3-5-9-21)17-24(29)27-26-16-19-12-14-20(15-13-19)35-18-25(30)34-2/h3-16H,17-18H2,1-2H3,(H,27,29)/b26-16+.
What are the key properties of methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 511.56 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 5334257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).