N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide

C16H16ClFN2O3S — CID 11152923

IUPACN-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCCOc1ccc(Cl)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1F
InChIInChI=1S/C16H16ClFN2O3S/c1-3-23-15-9-8-14(17)13(16(15)18)10-19-20-24(21,22)12-6-4-11(2)5-7-12/h4-10,20H,3H2,1-2H3/b19-10+
InChIKeyPTSPWKRCXHDYBA-VXLYETTFSA-N
MW370.83 g/mol
LogP3.50
Rot. Bonds6

About N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide

N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 11152923) has the molecular formula C16H16ClFN2O3S and a molecular weight of 370.83 g/mol. Its IUPAC name is N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID11152923
Molecular FormulaC16H16ClFN2O3S
Molecular Weight370.83 g/mol
Exact Mass370.06
IUPAC NameN-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCCOc1ccc(Cl)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1F
InChIInChI=1S/C16H16ClFN2O3S/c1-3-23-15-9-8-14(17)13(16(15)18)10-19-20-24(21,22)12-6-4-11(2)5-7-12/h4-10,20H,3H2,1-2H3/b19-10+
InChIKeyPTSPWKRCXHDYBA-VXLYETTFSA-N
XLogP3.50
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide (CID 11152923) is N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide is CCOc1ccc(Cl)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1F.
What is the InChIKey of N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is PTSPWKRCXHDYBA-VXLYETTFSA-N. The full InChI is InChI=1S/C16H16ClFN2O3S/c1-3-23-15-9-8-14(17)13(16(15)18)10-19-20-24(21,22)12-6-4-11(2)5-7-12/h4-10,20H,3H2,1-2H3/b19-10+.
What are the key properties of N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 370.83 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-chloro-3-ethoxy-2-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11152923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).