(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C22H25FN2O4S — CID 16610205

IUPAC(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H25FN2O4S/c1-29-20-11-9-17(15-21(20)30(27,28)25-13-5-2-6-14-25)10-12-22(26)24-16-18-7-3-4-8-19(18)23/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,24,26)/b12-10+
InChIKeyGNAFGCUIPMULCD-ZRDIBKRKSA-N
MW432.52 g/mol
LogP3.34
Rot. Bonds7

About (E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 16610205) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is (E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID16610205
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H25FN2O4S/c1-29-20-11-9-17(15-21(20)30(27,28)25-13-5-2-6-14-25)10-12-22(26)24-16-18-7-3-4-8-19(18)23/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,24,26)/b12-10+
InChIKeyGNAFGCUIPMULCD-ZRDIBKRKSA-N
XLogP3.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.34
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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Related Compounds

3-(azepan-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241498
(E)-N-(2-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6213234
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052476
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2094286
(E)-N-(2-fluoro-5-methylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26682263
ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate
CID 71904016
N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801360
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9143426
N-(furan-2-ylmethyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4317747
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884
(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6533861

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 16610205) is (E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2ccccc2F)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is GNAFGCUIPMULCD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-29-20-11-9-17(15-21(20)30(27,28)25-13-5-2-6-14-25)10-12-22(26)24-16-18-7-3-4-8-19(18)23/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,24,26)/b12-10+.
What are the key properties of (E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 432.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 16610205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).