(E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

C26H22FN3O3S — CID 69207883

IUPAC(E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(CS(=O)(=O)c3ccccc3)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O3S/c1-30-26(20-9-12-22(27)13-10-20)21(17-28-30)11-16-25(31)29-23-14-7-19(8-15-23)18-34(32,33)24-5-3-2-4-6-24/h2-17H,18H2,1H3,(H,29,31)/b16-11+
InChIKeyWUGXUOXBYAILPJ-LFIBNONCSA-N
MW475.55 g/mol
LogP4.85
Rot. Bonds7

About (E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

(E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 69207883) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is (E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
PubChem CID69207883
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC Name(E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(CS(=O)(=O)c3ccccc3)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O3S/c1-30-26(20-9-12-22(27)13-10-20)21(17-28-30)11-16-25(31)29-23-14-7-19(8-15-23)18-34(32,33)24-5-3-2-4-6-24/h2-17H,18H2,1H3,(H,29,31)/b16-11+
InChIKeyWUGXUOXBYAILPJ-LFIBNONCSA-N
XLogP4.85
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7519613
2-[4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-pyrazol-1-yl]-N-phenyl-acetamide
CID 10118686
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-1-phenethyl-1H-pyrazole
CID 10273651
US10766878, Example 18
CID 134203415
US10766878, Example 1
CID 134203421
2-((6-(4-(1H-pyrazol-1-yl)phenyl)pyridazin-3-yl)thio)-N-(o-tolyl)acetamide
CID 7519599
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2123428
(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
CID 6235662
7-benzyl-3-(phenylsulfonyl)-1,6,7-tetrahydro-2H-pyrazolo[3,4-h]quinolin-2-one
CID 54613635
3-(Benzenesulfonyl)-1-methyl-7-phenyl-5,6-dihydropyrazolo[5,4-h]quinolin-2-one
CID 122190667
3-(Benzenesulfonyl)-7-benzyl-1-methyl-5,6-dihydropyrazolo[5,4-h]quinolin-2-one
CID 122190668
4-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,1-dioxo-1lambda6,4-benzothiazin-3-one
CID 71540495

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (CID 69207883) is (E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is Cn1ncc(/C=C/C(=O)Nc2ccc(CS(=O)(=O)c3ccccc3)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The InChIKey is WUGXUOXBYAILPJ-LFIBNONCSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c1-30-26(20-9-12-22(27)13-10-20)21(17-28-30)11-16-25(31)29-23-14-7-19(8-15-23)18-34(32,33)24-5-3-2-4-6-24/h2-17H,18H2,1H3,(H,29,31)/b16-11+.
What are the key properties of (E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
(E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 475.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(benzenesulfonylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 69207883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).