N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide

C21H18ClFN2O4S — CID 6874377

IUPACN-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18ClFN2O4S/c1-28-21-10-7-15(13-24-25-30(26,27)18-5-3-2-4-6-18)11-16(21)14-29-17-8-9-20(23)19(22)12-17/h2-13,25H,14H2,1H3/b24-13+
InChIKeyLJNPSMAWAWWLTP-ZMOGYAJESA-N
MW448.90 g/mol
LogP4.38
Rot. Bonds8

About N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide

N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide (PubChem CID 6874377) has the molecular formula C21H18ClFN2O4S and a molecular weight of 448.90 g/mol. Its IUPAC name is N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide
PubChem CID6874377
Molecular FormulaC21H18ClFN2O4S
Molecular Weight448.90 g/mol
Exact Mass448.07
IUPAC NameN-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H18ClFN2O4S/c1-28-21-10-7-15(13-24-25-30(26,27)18-5-3-2-4-6-18)11-16(21)14-29-17-8-9-20(23)19(22)12-17/h2-13,25H,14H2,1H3/b24-13+
InChIKeyLJNPSMAWAWWLTP-ZMOGYAJESA-N
XLogP4.38
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide (CID 6874377) is N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide is COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1COc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide?
The InChIKey is LJNPSMAWAWWLTP-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H18ClFN2O4S/c1-28-21-10-7-15(13-24-25-30(26,27)18-5-3-2-4-6-18)11-16(21)14-29-17-8-9-20(23)19(22)12-17/h2-13,25H,14H2,1H3/b24-13+.
What are the key properties of N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide?
N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide has a molecular weight of 448.90 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6874377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).