(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide

C21H18N2O6S — CID 126196276

IUPAC(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O6S/c24-21(23-15-6-10-19-20(12-15)28-14-27-19)11-9-16-7-8-17(29-16)13-22-30(25,26)18-4-2-1-3-5-18/h1-12,22H,13-14H2,(H,23,24)/b11-9+
InChIKeyVCASIDKIELZAAX-PKNBQFBNSA-N
MW426.45 g/mol
LogP3.14
Rot. Bonds7

About (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide

(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 126196276) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID126196276
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O6S/c24-21(23-15-6-10-19-20(12-15)28-14-27-19)11-9-16-7-8-17(29-16)13-22-30(25,26)18-4-2-1-3-5-18/h1-12,22H,13-14H2,(H,23,24)/b11-9+
InChIKeyVCASIDKIELZAAX-PKNBQFBNSA-N
XLogP3.14
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 126198676
3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4014656
(E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671378
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 126197089
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,6-difluorophenyl)prop-2-enamide
CID 126198755
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 126198474
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
N-(1,3-benzodioxol-5-yl)-2-[4-(benzylsulfamoyl)phenoxy]acetamide
CID 1088591
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
CID 2188993
3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3429739
3-(1,3-benzodioxol-5-yl)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide
CID 3543061

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide (CID 126196276) is (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide is O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is VCASIDKIELZAAX-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H18N2O6S/c24-21(23-15-6-10-19-20(12-15)28-14-27-19)11-9-16-7-8-17(29-16)13-22-30(25,26)18-4-2-1-3-5-18/h1-12,22H,13-14H2,(H,23,24)/b11-9+.
What are the key properties of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 426.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 126196276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).