(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide

C22H23ClFN3O4S — CID 24614374

IUPAC(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H23ClFN3O4S/c1-15(28)25-16-5-7-18(8-6-16)32(30,31)27-13-11-17(12-14-27)26-22(29)10-9-19-20(23)3-2-4-21(19)24/h2-10,17H,11-14H2,1H3,(H,25,28)(H,26,29)/b10-9+
InChIKeyJJTXXRSWOAAYFE-MDZDMXLPSA-N
MW479.96 g/mol
LogP3.42
Rot. Bonds6

About (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide

(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide (PubChem CID 24614374) has the molecular formula C22H23ClFN3O4S and a molecular weight of 479.96 g/mol. Its IUPAC name is (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
PubChem CID24614374
Molecular FormulaC22H23ClFN3O4S
Molecular Weight479.96 g/mol
Exact Mass479.11
IUPAC Name(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H23ClFN3O4S/c1-15(28)25-16-5-7-18(8-6-16)32(30,31)27-13-11-17(12-14-27)26-22(29)10-9-19-20(23)3-2-4-21(19)24/h2-10,17H,11-14H2,1H3,(H,25,28)(H,26,29)/b10-9+
InChIKeyJJTXXRSWOAAYFE-MDZDMXLPSA-N
XLogP3.42
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide
CID 24614351
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 24614354
(E)-3-(2-chloro-6-fluorophenyl)-N-cyclohexylprop-2-enamide
CID 896747
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 6261465
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108559105
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 24614409
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4-difluorobenzamide
CID 24614368
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-methylbenzamide
CID 108561834
N-[4-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612546
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108560172
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2-(3-chlorophenoxy)acetamide
CID 24614355

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide (CID 24614374) is (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The InChIKey is JJTXXRSWOAAYFE-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H23ClFN3O4S/c1-15(28)25-16-5-7-18(8-6-16)32(30,31)27-13-11-17(12-14-27)26-22(29)10-9-19-20(23)3-2-4-21(19)24/h2-10,17H,11-14H2,1H3,(H,25,28)(H,26,29)/b10-9+.
What are the key properties of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide has a molecular weight of 479.96 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 24614374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).