2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide

C20H14N4O6S — CID 3137908

IUPAC2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H14N4O6S/c21-12-14(20(25)23-15-4-7-18(8-5-15)31(22,28)29)11-17-6-9-19(30-17)13-2-1-3-16(10-13)24(26)27/h1-11H,(H,23,25)(H2,22,28,29)
InChIKeyTXBKAIAQYBIQSO-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.05
Rot. Bonds6

About 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide

2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 3137908) has the molecular formula C20H14N4O6S and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID3137908
Molecular FormulaC20H14N4O6S
Molecular Weight438.42 g/mol
Exact Mass438.06
IUPAC Name2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H14N4O6S/c21-12-14(20(25)23-15-4-7-18(8-5-15)31(22,28)29)11-17-6-9-19(30-17)13-2-1-3-16(10-13)24(26)27/h1-11H,(H,23,25)(H2,22,28,29)
InChIKeyTXBKAIAQYBIQSO-UHFFFAOYSA-N
XLogP3.05
TPSA169.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
(E)-2-cyano-N-(4-ethylphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6103452
2-cyano-N-(4-sulfamoylphenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 3137858
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
(E)-2-cyano-N-(2-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863676
2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 7025592
methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 4594764
(Z)-2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170914100
(Z)-N-(4-chlorophenyl)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 1124891
2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710236
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5337319
(Z)-3-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2213374

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide (CID 3137908) is 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide is N#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is TXBKAIAQYBIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O6S/c21-12-14(20(25)23-15-4-7-18(8-5-15)31(22,28)29)11-17-6-9-19(30-17)13-2-1-3-16(10-13)24(26)27/h1-11H,(H,23,25)(H2,22,28,29).
What are the key properties of 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide?
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 438.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 3137908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).