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

C19H19N3O5S — CID 6384496

IUPAC(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)NCC1CCCO1
InChIInChI=1S/C19H19N3O5S/c20-11-14(19(23)22-12-16-2-1-9-26-16)10-15-5-8-18(27-15)13-3-6-17(7-4-13)28(21,24)25/h3-8,10,16H,1-2,9,12H2,(H,22,23)(H2,21,24,25)/b14-10-
InChIKeyBJSCZAQCAJZUGF-UVTDQMKNSA-N
MW401.44 g/mol
LogP1.80
Rot. Bonds6

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

(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 6384496) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
PubChem CID6384496
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)NCC1CCCO1
InChIInChI=1S/C19H19N3O5S/c20-11-14(19(23)22-12-16-2-1-9-26-16)10-15-5-8-18(27-15)13-3-6-17(7-4-13)28(21,24)25/h3-8,10,16H,1-2,9,12H2,(H,22,23)(H2,21,24,25)/b14-10-
InChIKeyBJSCZAQCAJZUGF-UVTDQMKNSA-N
XLogP1.80
TPSA135.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-[5-(4-fluorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3128896
4-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1117814
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate
CID 2218040
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1356049
3-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 7270395
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 71952565
(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1117826
2-cyano-N-(4-sulfamoylphenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 3137858
(Z)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 44614927
(Z)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 45042904
(E)-2-cyano-3-[5-(dimethylamino)furan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 842358
(E)-2-cyano-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 9247455

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide (CID 6384496) is (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-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)NCC1CCCO1.
What is the InChIKey of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is BJSCZAQCAJZUGF-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H19N3O5S/c20-11-14(19(23)22-12-16-2-1-9-26-16)10-15-5-8-18(27-15)13-3-6-17(7-4-13)28(21,24)25/h3-8,10,16H,1-2,9,12H2,(H,22,23)(H2,21,24,25)/b14-10-.
What are the key properties of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide?
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 401.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 6384496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).