(E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C21H17FN2O4S — CID 70978665

IUPAC(E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1cc(F)cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C21H17FN2O4S/c1-28-18-11-16(22)12-20(13-18)29(26,27)19-7-5-17(6-8-19)24-21(25)9-4-15-3-2-10-23-14-15/h2-14H,1H3,(H,24,25)/b9-4+
InChIKeyRTKGWBZRPFFWOI-RUDMXATFSA-N
MW412.44 g/mol
LogP3.71
Rot. Bonds6

About (E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978665) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is (E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978665
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name(E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1cc(F)cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C21H17FN2O4S/c1-28-18-11-16(22)12-20(13-18)29(26,27)19-7-5-17(6-8-19)24-21(25)9-4-15-3-2-10-23-14-15/h2-14H,1H3,(H,24,25)/b9-4+
InChIKeyRTKGWBZRPFFWOI-RUDMXATFSA-N
XLogP3.71
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.71
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-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978665) is (E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is COc1cc(F)cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1.
What is the InChIKey of (E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is RTKGWBZRPFFWOI-RUDMXATFSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-28-18-11-16(22)12-20(13-18)29(26,27)19-7-5-17(6-8-19)24-21(25)9-4-15-3-2-10-23-14-15/h2-14H,1H3,(H,24,25)/b9-4+.
What are the key properties of (E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(3-fluoro-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 412.44 g/mol, XLogP of 3.71, 6 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-5-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).