(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide

C24H28N4O4S — CID 2330437

IUPAC(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C24H28N4O4S/c1-5-27(6-2)33(31,32)21-15-12-19(13-16-21)14-17-22(29)25-23-18(3)26(4)28(24(23)30)20-10-8-7-9-11-20/h7-17H,5-6H2,1-4H3,(H,25,29)/b17-14+
InChIKeyFVOCTZSCUYKYFB-SAPNQHFASA-N
MW468.58 g/mol
LogP3.17
Rot. Bonds8

About (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 2330437) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID2330437
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C24H28N4O4S/c1-5-27(6-2)33(31,32)21-15-12-19(13-16-21)14-17-22(29)25-23-18(3)26(4)28(24(23)30)20-10-8-7-9-11-20/h7-17H,5-6H2,1-4H3,(H,25,29)/b17-14+
InChIKeyFVOCTZSCUYKYFB-SAPNQHFASA-N
XLogP3.17
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide (CID 2330437) is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is FVOCTZSCUYKYFB-SAPNQHFASA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-5-27(6-2)33(31,32)21-15-12-19(13-16-21)14-17-22(29)25-23-18(3)26(4)28(24(23)30)20-10-8-7-9-11-20/h7-17H,5-6H2,1-4H3,(H,25,29)/b17-14+.
What are the key properties of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 468.58 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 2330437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).