N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide

C21H22N2O4S — CID 1279096

IUPACN-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCCOc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-26-18-8-6-17(7-9-18)22-14-19-10-11-20(27-19)15-23-28(24,25)21-12-4-16(2)5-13-21/h4-14,23H,3,15H2,1-2H3/b22-14+
InChIKeyUOUPRKTZZYRQLK-HYARGMPZSA-N
MW398.48 g/mol
LogP4.22
Rot. Bonds8

About N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 1279096) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID1279096
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCCOc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-26-18-8-6-17(7-9-18)22-14-19-10-11-20(27-19)15-23-28(24,25)21-12-4-16(2)5-13-21/h4-14,23H,3,15H2,1-2H3/b22-14+
InChIKeyUOUPRKTZZYRQLK-HYARGMPZSA-N
XLogP4.22
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 1279096) is N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide is CCOc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)cc1.
What is the InChIKey of N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is UOUPRKTZZYRQLK-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-26-18-8-6-17(7-9-18)22-14-19-10-11-20(27-19)15-23-28(24,25)21-12-4-16(2)5-13-21/h4-14,23H,3,15H2,1-2H3/b22-14+.
What are the key properties of N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-ethoxyphenyl)iminomethyl]furan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1279096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).