(E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide

C25H29N3O5S — CID 148636541

IUPAC(E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCCCCCCCC(=O)COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H29N3O5S/c1-2-3-4-5-6-7-22(29)18-33-23-12-8-19(9-13-23)16-20(17-26)25(30)28-21-10-14-24(15-11-21)34(27,31)32/h8-16H,2-7,18H2,1H3,(H,28,30)(H2,27,31,32)/b20-16+
InChIKeyNJELVKGESWOAMP-CAPFRKAQSA-N
MW483.59 g/mol
LogP4.19
Rot. Bonds13

About (E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 148636541) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID148636541
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name(E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCCCCCCCC(=O)COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H29N3O5S/c1-2-3-4-5-6-7-22(29)18-33-23-12-8-19(9-13-23)16-20(17-26)25(30)28-21-10-14-24(15-11-21)34(27,31)32/h8-16H,2-7,18H2,1H3,(H,28,30)(H2,27,31,32)/b20-16+
InChIKeyNJELVKGESWOAMP-CAPFRKAQSA-N
XLogP4.19
TPSA139.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 7911825
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070982
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17268553
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
CID 1070909
[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 3137911
(E)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24582767
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 76879710
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide (CID 148636541) is (E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide is CCCCCCCC(=O)COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is NJELVKGESWOAMP-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-2-3-4-5-6-7-22(29)18-33-23-12-8-19(9-13-23)16-20(17-26)25(30)28-21-10-14-24(15-11-21)34(27,31)32/h8-16H,2-7,18H2,1H3,(H,28,30)(H2,27,31,32)/b20-16+.
What are the key properties of (E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 483.59 g/mol, XLogP of 4.19, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(2-oxononoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 148636541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).