(E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C20H14ClFN2O3S — CID 70978411

IUPAC(E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C20H14ClFN2O3S/c21-15-10-16(22)12-19(11-15)28(26,27)18-6-4-17(5-7-18)24-20(25)8-3-14-2-1-9-23-13-14/h1-13H,(H,24,25)/b8-3+
InChIKeyXIDCLTZHWYNLFZ-FPYGCLRLSA-N
MW416.86 g/mol
LogP4.36
Rot. Bonds5

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

(E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978411) has the molecular formula C20H14ClFN2O3S and a molecular weight of 416.86 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978411
Molecular FormulaC20H14ClFN2O3S
Molecular Weight416.86 g/mol
Exact Mass416.04
IUPAC Name(E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C20H14ClFN2O3S/c21-15-10-16(22)12-19(11-15)28(26,27)18-6-4-17(5-7-18)24-20(25)8-3-14-2-1-9-23-13-14/h1-13H,(H,24,25)/b8-3+
InChIKeyXIDCLTZHWYNLFZ-FPYGCLRLSA-N
XLogP4.36
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978411) is (E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cc(F)cc(Cl)c2)cc1.
What is the InChIKey of (E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is XIDCLTZHWYNLFZ-FPYGCLRLSA-N. The full InChI is InChI=1S/C20H14ClFN2O3S/c21-15-10-16(22)12-19(11-15)28(26,27)18-6-4-17(5-7-18)24-20(25)8-3-14-2-1-9-23-13-14/h1-13H,(H,24,25)/b8-3+.
What are the key properties of (E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 416.86 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-5-fluorophenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).