(E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C23H21FN2O4S — CID 70978939

IUPAC(E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1F
InChIInChI=1S/C23H21FN2O4S/c1-2-14-30-22-11-10-20(15-21(22)24)31(28,29)19-8-6-18(7-9-19)26-23(27)12-5-17-4-3-13-25-16-17/h3-13,15-16H,2,14H2,1H3,(H,26,27)/b12-5+
InChIKeyMZRWBIQCDLAENN-LFYBBSHMSA-N
MW440.50 g/mol
LogP4.49
Rot. Bonds8

About (E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978939) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is (E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978939
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name(E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1F
InChIInChI=1S/C23H21FN2O4S/c1-2-14-30-22-11-10-20(15-21(22)24)31(28,29)19-8-6-18(7-9-19)26-23(27)12-5-17-4-3-13-25-16-17/h3-13,15-16H,2,14H2,1H3,(H,26,27)/b12-5+
InChIKeyMZRWBIQCDLAENN-LFYBBSHMSA-N
XLogP4.49
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978939) is (E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is CCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1F.
What is the InChIKey of (E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is MZRWBIQCDLAENN-LFYBBSHMSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-2-14-30-22-11-10-20(15-21(22)24)31(28,29)19-8-6-18(7-9-19)26-23(27)12-5-17-4-3-13-25-16-17/h3-13,15-16H,2,14H2,1H3,(H,26,27)/b12-5+.
What are the key properties of (E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 440.50 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-fluoro-4-propoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).