(E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide

C17H17FN2O3S — CID 75451009

IUPAC(E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(CS(C)(=O)=O)c(F)c2)cn1
InChIInChI=1S/C17H17FN2O3S/c1-12-3-4-13(10-19-12)5-8-17(21)20-15-7-6-14(16(18)9-15)11-24(2,22)23/h3-10H,11H2,1-2H3,(H,20,21)/b8-5+
InChIKeyDBSREBSPMHXIAO-VMPITWQZSA-N
MW348.40 g/mol
LogP2.73
Rot. Bonds5

About (E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide

(E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide (PubChem CID 75451009) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is (E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide
PubChem CID75451009
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name(E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(CS(C)(=O)=O)c(F)c2)cn1
InChIInChI=1S/C17H17FN2O3S/c1-12-3-4-13(10-19-12)5-8-17(21)20-15-7-6-14(16(18)9-15)11-24(2,22)23/h3-10H,11H2,1-2H3,(H,20,21)/b8-5+
InChIKeyDBSREBSPMHXIAO-VMPITWQZSA-N
XLogP2.73
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.73
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-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide (CID 75451009) is (E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccc(CS(C)(=O)=O)c(F)c2)cn1.
What is the InChIKey of (E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide?
The InChIKey is DBSREBSPMHXIAO-VMPITWQZSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-12-3-4-13(10-19-12)5-8-17(21)20-15-7-6-14(16(18)9-15)11-24(2,22)23/h3-10H,11H2,1-2H3,(H,20,21)/b8-5+.
What are the key properties of (E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide?
(E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide has a molecular weight of 348.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 75451009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).