N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide

C18H20ClFN2O4S — CID 110516392

IUPACN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
SMILESCCCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1OCC
InChIInChI=1S/C18H20ClFN2O4S/c1-3-9-26-18-16(19)10-13(11-17(18)25-4-2)12-21-22-27(23,24)15-7-5-14(20)6-8-15/h5-8,10-12,22H,3-4,9H2,1-2H3/b21-12+
InChIKeyJMIZMJUZTCKCCY-CIAFOILYSA-N
MW414.89 g/mol
LogP3.98
Rot. Bonds9

About N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide

N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide (PubChem CID 110516392) has the molecular formula C18H20ClFN2O4S and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
PubChem CID110516392
Molecular FormulaC18H20ClFN2O4S
Molecular Weight414.89 g/mol
Exact Mass414.08
IUPAC NameN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
SMILESCCCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1OCC
InChIInChI=1S/C18H20ClFN2O4S/c1-3-9-26-18-16(19)10-13(11-17(18)25-4-2)12-21-22-27(23,24)15-7-5-14(20)6-8-15/h5-8,10-12,22H,3-4,9H2,1-2H3/b21-12+
InChIKeyJMIZMJUZTCKCCY-CIAFOILYSA-N
XLogP3.98
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517653
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516388
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 136873420
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517154
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136873392
(NZ)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]benzenesulfonamide
CID 110518758
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110506129
4-ethoxy-N-[(4-fluorophenyl)methylideneamino]benzenesulfonamide
CID 2643152
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516704
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516378
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515314
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 9235761

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide (CID 110516392) is N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide is CCCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1OCC.
What is the InChIKey of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
The InChIKey is JMIZMJUZTCKCCY-CIAFOILYSA-N. The full InChI is InChI=1S/C18H20ClFN2O4S/c1-3-9-26-18-16(19)10-13(11-17(18)25-4-2)12-21-22-27(23,24)15-7-5-14(20)6-8-15/h5-8,10-12,22H,3-4,9H2,1-2H3/b21-12+.
What are the key properties of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide?
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide has a molecular weight of 414.89 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 110516392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).