(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C22H20N2O6S — CID 126198676

IUPAC(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O6S/c25-22(24-16-6-10-20-21(14-16)29-13-12-28-20)11-9-17-7-8-18(30-17)15-23-31(26,27)19-4-2-1-3-5-19/h1-11,14,23H,12-13,15H2,(H,24,25)/b11-9+
InChIKeyXMUZADWXSWLZHJ-PKNBQFBNSA-N
MW440.48 g/mol
LogP3.18
Rot. Bonds7

About (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 126198676) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID126198676
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O6S/c25-22(24-16-6-10-20-21(14-16)29-13-12-28-20)11-9-17-7-8-18(30-17)15-23-31(26,27)19-4-2-1-3-5-19/h1-11,14,23H,12-13,15H2,(H,24,25)/b11-9+
InChIKeyXMUZADWXSWLZHJ-PKNBQFBNSA-N
XLogP3.18
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.18
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-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 126196276
3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4014656
(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
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
3-(benzenesulfonamido)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17225952
(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-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 126198474
3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 4198574
(E)-3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 895562
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 11306657

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 126198676) is (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is XMUZADWXSWLZHJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H20N2O6S/c25-22(24-16-6-10-20-21(14-16)29-13-12-28-20)11-9-17-7-8-18(30-17)15-23-31(26,27)19-4-2-1-3-5-19/h1-11,14,23H,12-13,15H2,(H,24,25)/b11-9+.
What are the key properties of (E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 440.48 g/mol, XLogP of 3.18, 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-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 126198676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).