(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide

C22H23Cl2N3O4S — CID 24614351

IUPAC(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3cccc(Cl)c3Cl)CC2)cc1
InChIInChI=1S/C22H23Cl2N3O4S/c1-15(28)25-17-6-8-19(9-7-17)32(30,31)27-13-11-18(12-14-27)26-21(29)10-5-16-3-2-4-20(23)22(16)24/h2-10,18H,11-14H2,1H3,(H,25,28)(H,26,29)/b10-5+
InChIKeyDXDRRRLLFFMVFN-BJMVGYQFSA-N
MW496.42 g/mol
LogP3.93
Rot. Bonds6

About (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide

(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 24614351) has the molecular formula C22H23Cl2N3O4S and a molecular weight of 496.42 g/mol. Its IUPAC name is (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID24614351
Molecular FormulaC22H23Cl2N3O4S
Molecular Weight496.42 g/mol
Exact Mass495.08
IUPAC Name(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3cccc(Cl)c3Cl)CC2)cc1
InChIInChI=1S/C22H23Cl2N3O4S/c1-15(28)25-17-6-8-19(9-7-17)32(30,31)27-13-11-18(12-14-27)26-21(29)10-5-16-3-2-4-20(23)22(16)24/h2-10,18H,11-14H2,1H3,(H,25,28)(H,26,29)/b10-5+
InChIKeyDXDRRRLLFFMVFN-BJMVGYQFSA-N
XLogP3.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.93
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-chloro-6-fluorophenyl)prop-2-enamide
CID 24614374
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 24614354
(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-methylbenzamide
CID 108561834
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
(E)-3-(2,3-dichlorophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6173229
3-(2,3-dichlorophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109926
N-[4-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612546
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108559105
(E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 17311807
(E)-3-(2-chlorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 1108161
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 16645607

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide (CID 24614351) is (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3cccc(Cl)c3Cl)CC2)cc1.
What is the InChIKey of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is DXDRRRLLFFMVFN-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4S/c1-15(28)25-17-6-8-19(9-7-17)32(30,31)27-13-11-18(12-14-27)26-21(29)10-5-16-3-2-4-20(23)22(16)24/h2-10,18H,11-14H2,1H3,(H,25,28)(H,26,29)/b10-5+.
What are the key properties of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide?
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 496.42 g/mol, XLogP of 3.93, 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-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 24614351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).