methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C19H20ClN3O6S — CID 94838374

IUPACmethyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(/C=N\NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C19H20ClN3O6S/c1-28-19(25)13-29-15-7-5-6-14(10-15)11-21-22-18(24)12-23(30(2,26)27)17-9-4-3-8-16(17)20/h3-11H,12-13H2,1-2H3,(H,22,24)/b21-11-
InChIKeyAHWGBFURJHPIDG-NHDPSOOVSA-N
MW453.90 g/mol
LogP1.81
Rot. Bonds9

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

methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 94838374) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID94838374
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Namemethyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(/C=N\NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C19H20ClN3O6S/c1-28-19(25)13-29-15-7-5-6-14(10-15)11-21-22-18(24)12-23(30(2,26)27)17-9-4-3-8-16(17)20/h3-11H,12-13H2,1-2H3,(H,22,24)/b21-11-
InChIKeyAHWGBFURJHPIDG-NHDPSOOVSA-N
XLogP1.81
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 51.81
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'}

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Related Compounds

methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126031996
methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124544385
methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3915007
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191518
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 92684863
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 92684892
methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 43876827
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 92660771
N-[(Z)-benzylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 126033666
methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126191607
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 126189881
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126034228

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 94838374) is methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1cccc(/C=N\NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)c1.
What is the InChIKey of methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is AHWGBFURJHPIDG-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c1-28-19(25)13-29-15-7-5-6-14(10-15)11-21-22-18(24)12-23(30(2,26)27)17-9-4-3-8-16(17)20/h3-11H,12-13H2,1-2H3,(H,22,24)/b21-11-.
What are the key properties of methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 453.90 g/mol, XLogP of 1.81, 9 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-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 94838374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).