methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C21H25N3O6S — CID 126031996

IUPACmethyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCc1ccc(N(CC(=O)N/N=C\c2cccc(OCC(=O)OC)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H25N3O6S/c1-4-16-8-10-18(11-9-16)24(31(3,27)28)14-20(25)23-22-13-17-6-5-7-19(12-17)30-15-21(26)29-2/h5-13H,4,14-15H2,1-3H3,(H,23,25)/b22-13-
InChIKeyQYIOMTRYCXQYHN-XKZIYDEJSA-N
MW447.51 g/mol
LogP1.72
Rot. Bonds10

About methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126031996) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126031996
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Namemethyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCc1ccc(N(CC(=O)N/N=C\c2cccc(OCC(=O)OC)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H25N3O6S/c1-4-16-8-10-18(11-9-16)24(31(3,27)28)14-20(25)23-22-13-17-6-5-7-19(12-17)30-15-21(26)29-2/h5-13H,4,14-15H2,1-3H3,(H,23,25)/b22-13-
InChIKeyQYIOMTRYCXQYHN-XKZIYDEJSA-N
XLogP1.72
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.72
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-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838374
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126032323
methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124544385
2-(4-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 126032698
N-[(E)-benzylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879630
methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3915007
methyl 2-[3-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 43876827
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126032277
2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3296262
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(3-chlorophenyl)methylideneamino]acetamide
CID 126032877
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034906
methyl 2-[4-[(Z)-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126191607

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126031996) is methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is CCc1ccc(N(CC(=O)N/N=C\c2cccc(OCC(=O)OC)c2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is QYIOMTRYCXQYHN-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-4-16-8-10-18(11-9-16)24(31(3,27)28)14-20(25)23-22-13-17-6-5-7-19(12-17)30-15-21(26)29-2/h5-13H,4,14-15H2,1-3H3,(H,23,25)/b22-13-.
What are the key properties of methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[3-[(Z)-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 447.51 g/mol, XLogP of 1.72, 10 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-(4-ethyl-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126031996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).