(E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C22H19FN2O4S — CID 70978364

IUPAC(E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1F
InChIInChI=1S/C22H19FN2O4S/c1-2-29-21-11-10-19(14-20(21)23)30(27,28)18-8-6-17(7-9-18)25-22(26)12-5-16-4-3-13-24-15-16/h3-15H,2H2,1H3,(H,25,26)/b12-5+
InChIKeyKACRPRKPRFHOMZ-LFYBBSHMSA-N
MW426.47 g/mol
LogP4.10
Rot. Bonds7

About (E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978364) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is (E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978364
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name(E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1F
InChIInChI=1S/C22H19FN2O4S/c1-2-29-21-11-10-19(14-20(21)23)30(27,28)18-8-6-17(7-9-18)25-22(26)12-5-16-4-3-13-24-15-16/h3-15H,2H2,1H3,(H,25,26)/b12-5+
InChIKeyKACRPRKPRFHOMZ-LFYBBSHMSA-N
XLogP4.10
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.10
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

1-(3-Pyridinylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfonyl]phenyl]urea
CID 56929624
4-Methoxy-benzenesulfonic acid 2-[(pyridine-4-carbonyl)-amino]-phenyl ester
CID 9977312
1-(Pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethoxy)phenyl]sulfonylphenyl]urea
CID 66611098
3-{4-[(2-Fluoro-3-methoxybenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611206
2-{[(4-ethoxyphenyl)sulfonyl]phenylamino}-N-(3-pyridyl)acetamide
CID 1084914
2-[(4-Ethoxy-phenyl)-(toluene-4-sulfonyl)-amino]-N-pyridin-3-yl-acetamide
CID 1085939
2-[4-(Benzyl-methyl-sulfamoyl)-phenoxy]-N-pyridin-3-ylmethyl-acetamide
CID 1092926
2-Fluoro-N-(6-methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 1164937
2-[4-(phenylsulfamoyl)phenoxy]-N-(pyridin-3-ylmethyl)acetamide
CID 1243342
2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]-N-(pyridin-4-ylmethyl)acetamide
CID 1266229
2-(4-{[(4-ethoxyphenyl)amino]sulfonyl}phenoxy)-N-(4-pyridinylmethyl)acetamide
CID 2225828
2-(4-{[(4-methylphenyl)amino]sulfonyl}phenoxy)-N-(3-pyridinylmethyl)acetamide
CID 2240603

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978364) is (E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is CCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1F.
What is the InChIKey of (E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is KACRPRKPRFHOMZ-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-2-29-21-11-10-19(14-20(21)23)30(27,28)18-8-6-17(7-9-18)25-22(26)12-5-16-4-3-13-24-15-16/h3-15H,2H2,1H3,(H,25,26)/b12-5+.
What are the key properties of (E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 426.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).