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

C20H13Cl2N3O4S — CID 1070895

IUPAC(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H13Cl2N3O4S/c21-14-3-7-17(22)18(10-14)25-20(26)13(11-23)9-15-4-8-19(29-15)12-1-5-16(6-2-12)30(24,27)28/h1-10H,(H,25,26)(H2,24,27,28)/b13-9+
InChIKeyNIZSNHFCDAWDMY-UKTHLTGXSA-N
MW462.31 g/mol
LogP4.45
Rot. Bonds5

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

(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 1070895) has the molecular formula C20H13Cl2N3O4S and a molecular weight of 462.31 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
PubChem CID1070895
Molecular FormulaC20H13Cl2N3O4S
Molecular Weight462.31 g/mol
Exact Mass461.00
IUPAC Name(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H13Cl2N3O4S/c21-14-3-7-17(22)18(10-14)25-20(26)13(11-23)9-15-4-8-19(29-15)12-1-5-16(6-2-12)30(24,27)28/h1-10H,(H,25,26)(H2,24,27,28)/b13-9+
InChIKeyNIZSNHFCDAWDMY-UKTHLTGXSA-N
XLogP4.45
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(4-sulfamoylphenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 3137858
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(2,6-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863558
(E)-N-(2-chlorophenyl)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863503
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 18863626
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 7344431
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 18863852
2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide
CID 3444453
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 796826
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863619
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 3137908
(Z)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124652231
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 99892590

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide (CID 1070895) is (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is NIZSNHFCDAWDMY-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H13Cl2N3O4S/c21-14-3-7-17(22)18(10-14)25-20(26)13(11-23)9-15-4-8-19(29-15)12-1-5-16(6-2-12)30(24,27)28/h1-10H,(H,25,26)(H2,24,27,28)/b13-9+.
What are the key properties of (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide?
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 462.31 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 1070895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).