methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C26H27N3O7S — CID 3915007

IUPACmethyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C=NNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H27N3O7S/c1-19-11-13-22(14-12-19)37(32,33)29(23-9-4-5-10-24(23)34-2)17-25(30)28-27-16-20-7-6-8-21(15-20)36-18-26(31)35-3/h4-16H,17-18H2,1-3H3,(H,28,30)
InChIKeyBGFLYIAUPGKTMW-UHFFFAOYSA-N
MW525.58 g/mol
LogP2.90
Rot. Bonds11

About methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3915007) has the molecular formula C26H27N3O7S and a molecular weight of 525.58 g/mol. Its IUPAC name is methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3915007
Molecular FormulaC26H27N3O7S
Molecular Weight525.58 g/mol
Exact Mass525.16
IUPAC Namemethyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C=NNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H27N3O7S/c1-19-11-13-22(14-12-19)37(32,33)29(23-9-4-5-10-24(23)34-2)17-25(30)28-27-16-20-7-6-8-21(15-20)36-18-26(31)35-3/h4-16H,17-18H2,1-3H3,(H,28,30)
InChIKeyBGFLYIAUPGKTMW-UHFFFAOYSA-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'}

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Related Compounds

methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 43876827
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589725
methyl 2-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126192355
methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838392
N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589804
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880767
methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124544385
methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838374
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190793
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126032969
methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838341

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 3915007) is methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1cccc(C=NNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is BGFLYIAUPGKTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7S/c1-19-11-13-22(14-12-19)37(32,33)29(23-9-4-5-10-24(23)34-2)17-25(30)28-27-16-20-7-6-8-21(15-20)36-18-26(31)35-3/h4-16H,17-18H2,1-3H3,(H,28,30).
What are the key properties of methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)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-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3915007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).