(E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

C26H21N3O6S — CID 11306657

IUPAC(E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H21N3O6S/c30-26(17-13-23-12-16-25(35-23)20-6-10-22(11-7-20)29(31)32)28-21-8-14-24(15-9-21)36(33,34)27-18-19-4-2-1-3-5-19/h1-17,27H,18H2,(H,28,30)/b17-13+
InChIKeyFZZNEWGEHBHCRE-GHRIWEEISA-N
MW503.54 g/mol
LogP4.99
Rot. Bonds9

About (E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 11306657) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is (E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID11306657
Molecular FormulaC26H21N3O6S
Molecular Weight503.54 g/mol
Exact Mass503.12
IUPAC Name(E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H21N3O6S/c30-26(17-13-23-12-16-25(35-23)20-6-10-22(11-7-20)29(31)32)28-21-8-14-24(15-9-21)36(33,34)27-18-19-4-2-1-3-5-19/h1-17,27H,18H2,(H,28,30)/b17-13+
InChIKeyFZZNEWGEHBHCRE-GHRIWEEISA-N
XLogP4.99
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(benzylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 4928891
3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4014656
(E)-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800692
(E)-3-[5-(benzenesulfonamidomethyl)furan-2-yl]-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 126197089
(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 10211664
N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4928896
N-[4-(benzylsulfamoyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 4928932
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 1352340
(E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 11227180
3-[5-(3-nitrophenyl)furan-2-yl]-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 4697669
N-[4-[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528869

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (CID 11306657) is (E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of (E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is FZZNEWGEHBHCRE-GHRIWEEISA-N. The full InChI is InChI=1S/C26H21N3O6S/c30-26(17-13-23-12-16-25(35-23)20-6-10-22(11-7-20)29(31)32)28-21-8-14-24(15-9-21)36(33,34)27-18-19-4-2-1-3-5-19/h1-17,27H,18H2,(H,28,30)/b17-13+.
What are the key properties of (E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 503.54 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(benzylsulfamoyl)phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 11306657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).