methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

C26H27N3O7S — CID 43876827

IUPACmethyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(/C=N/NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H27N3O7S/c1-19-12-13-24(34-2)23(14-19)29(37(32,33)22-10-5-4-6-11-22)17-25(30)28-27-16-20-8-7-9-21(15-20)36-18-26(31)35-3/h4-16H,17-18H2,1-3H3,(H,28,30)/b27-16+
InChIKeyLXJURVPBQCEQJW-JVWAILMASA-N
MW525.58 g/mol
LogP2.90
Rot. Bonds11

About methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 43876827) has the molecular formula C26H27N3O7S and a molecular weight of 525.58 g/mol. Its IUPAC name is methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID43876827
Molecular FormulaC26H27N3O7S
Molecular Weight525.58 g/mol
Exact Mass525.16
IUPAC Namemethyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(/C=N/NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H27N3O7S/c1-19-12-13-24(34-2)23(14-19)29(37(32,33)22-10-5-4-6-11-22)17-25(30)28-27-16-20-8-7-9-21(15-20)36-18-26(31)35-3/h4-16H,17-18H2,1-3H3,(H,28,30)/b27-16+
InChIKeyLXJURVPBQCEQJW-JVWAILMASA-N
XLogP2.90
TPSA123.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 52.90
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-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3915007
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126192355
methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257
methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124544385
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 92644335
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190793
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 136719029
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetamide
CID 3577865
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589725
methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838341
methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838374
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535245

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 43876827) is methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1cccc(/C=N/NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is LXJURVPBQCEQJW-JVWAILMASA-N. The full InChI is InChI=1S/C26H27N3O7S/c1-19-12-13-24(34-2)23(14-19)29(37(32,33)22-10-5-4-6-11-22)17-25(30)28-27-16-20-8-7-9-21(15-20)36-18-26(31)35-3/h4-16H,17-18H2,1-3H3,(H,28,30)/b27-16+.
What are the key properties of methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 525.58 g/mol, XLogP of 2.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 43876827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).