2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate

C19H21F2NO5S — CID 91826157

IUPAC2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)O/N=C/c1c(F)cc(OC)cc1F
InChIInChI=1S/C19H21F2NO5S/c1-4-14(12-26-28(23,24)16-7-5-13(2)6-8-16)27-22-11-17-18(20)9-15(25-3)10-19(17)21/h5-11,14H,4,12H2,1-3H3/b22-11+
InChIKeyBFZDFVTWQZZAHT-SSDVNMTOSA-N
MW413.44 g/mol
LogP3.82
Rot. Bonds9

About 2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate

2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate (PubChem CID 91826157) has the molecular formula C19H21F2NO5S and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate
PubChem CID91826157
Molecular FormulaC19H21F2NO5S
Molecular Weight413.44 g/mol
Exact Mass413.11
IUPAC Name2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate
SMILESCCC(COS(=O)(=O)c1ccc(C)cc1)O/N=C/c1c(F)cc(OC)cc1F
InChIInChI=1S/C19H21F2NO5S/c1-4-14(12-26-28(23,24)16-7-5-13(2)6-8-16)27-22-11-17-18(20)9-15(25-3)10-19(17)21/h5-11,14H,4,12H2,1-3H3/b22-11+
InChIKeyBFZDFVTWQZZAHT-SSDVNMTOSA-N
XLogP3.82
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-Methoxybenzylidene)-4-methylbenzenesulfonamide
CID 5706325
N'-(4-Methoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 5331359
2-Ethoxy-4-[(hydroxyimino)methyl]phenyl 4-methylbenzenesulfonate
CID 6898171
4-[(Hydroxyimino)methyl]-2-methoxyphenyl 4-methylbenzenesulfonate
CID 6898249
N-[(4-Methoxyphenyl)methylidene]-4-methylbenzene-1-sulfonamide
CID 766935
N-[(4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 277874
N'-(4-Butoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 9592522
(E)-2-(((2-fluoro-6-methoxybenzylidene)amino)oxy)butyl 4-methylbenzenesulfonate
CID 91826184
N-[2-(3-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
CID 154718748
N-[2-(2-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
CID 154718754
N-[2-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
CID 154718755
p-Tolylsulfonyl 2-(4-methoxyphenyl)ethanimidate
CID 134815266

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate (CID 91826157) is 2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate is CCC(COS(=O)(=O)c1ccc(C)cc1)O/N=C/c1c(F)cc(OC)cc1F.
What is the InChIKey of 2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate?
The InChIKey is BFZDFVTWQZZAHT-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H21F2NO5S/c1-4-14(12-26-28(23,24)16-7-5-13(2)6-8-16)27-22-11-17-18(20)9-15(25-3)10-19(17)21/h5-11,14H,4,12H2,1-3H3/b22-11+.
What are the key properties of 2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate?
2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate has a molecular weight of 413.44 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,6-difluoro-4-methoxyphenyl)methylideneamino]oxybutyl 4-methylbenzenesulfonate is sourced from PubChem (CID 91826157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).