methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

C26H27N3O7S — CID 94838341

IUPACmethyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1ccccc1N(CC(=O)N/N=C\c1ccc(OCC(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27N3O7S/c1-3-35-24-12-8-7-11-23(24)29(37(32,33)22-9-5-4-6-10-22)18-25(30)28-27-17-20-13-15-21(16-14-20)36-19-26(31)34-2/h4-17H,3,18-19H2,1-2H3,(H,28,30)/b27-17-
InChIKeySUJYXGKGSQPPKD-PKAZHMFMSA-N
MW525.58 g/mol
LogP2.98
Rot. Bonds12

About methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 94838341) has the molecular formula C26H27N3O7S and a molecular weight of 525.58 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID94838341
Molecular FormulaC26H27N3O7S
Molecular Weight525.58 g/mol
Exact Mass525.16
IUPAC Namemethyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1ccccc1N(CC(=O)N/N=C\c1ccc(OCC(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27N3O7S/c1-3-35-24-12-8-7-11-23(24)29(37(32,33)22-9-5-4-6-10-22)18-25(30)28-27-17-20-13-15-21(16-14-20)36-19-26(31)34-2/h4-17H,3,18-19H2,1-2H3,(H,28,30)/b27-17-
InChIKeySUJYXGKGSQPPKD-PKAZHMFMSA-N
XLogP2.98
TPSA123.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 52.98
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-[4-[(E)-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5334257
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6077638
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 92684823
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 94838348
methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838392
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 126117979
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
N-[(Z)-(4-butoxyphenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589804
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 126142995
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 171145774
methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3915007

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 94838341) is methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is CCOc1ccccc1N(CC(=O)N/N=C\c1ccc(OCC(=O)OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is SUJYXGKGSQPPKD-PKAZHMFMSA-N. The full InChI is InChI=1S/C26H27N3O7S/c1-3-35-24-12-8-7-11-23(24)29(37(32,33)22-9-5-4-6-10-22)18-25(30)28-27-17-20-13-15-21(16-14-20)36-19-26(31)34-2/h4-17H,3,18-19H2,1-2H3,(H,28,30)/b27-17-.
What are the key properties of methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 525.58 g/mol, XLogP of 2.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 94838341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).