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

C25H31N3O4S — CID 24614354

IUPAC(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H31N3O4S/c1-18(2)21-7-4-20(5-8-21)6-13-25(30)27-23-14-16-28(17-15-23)33(31,32)24-11-9-22(10-12-24)26-19(3)29/h4-13,18,23H,14-17H2,1-3H3,(H,26,29)(H,27,30)/b13-6+
InChIKeyTWGGUAQRODYCKS-AWNIVKPZSA-N
MW469.61 g/mol
LogP3.75
Rot. Bonds7

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

(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 24614354) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID24614354
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C25H31N3O4S/c1-18(2)21-7-4-20(5-8-21)6-13-25(30)27-23-14-16-28(17-15-23)33(31,32)24-11-9-22(10-12-24)26-19(3)29/h4-13,18,23H,14-17H2,1-3H3,(H,26,29)(H,27,30)/b13-6+
InChIKeyTWGGUAQRODYCKS-AWNIVKPZSA-N
XLogP3.75
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.75
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-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 24614409
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 24614374
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
N-[4-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612546
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1290295
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108559105
(E)-N-cyclooctyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6267818
(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566592
N-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119974725
N-methyl-4-[(E)-3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55558522
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41359225

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 24614354) is (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is TWGGUAQRODYCKS-AWNIVKPZSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-18(2)21-7-4-20(5-8-21)6-13-25(30)27-23-14-16-28(17-15-23)33(31,32)24-11-9-22(10-12-24)26-19(3)29/h4-13,18,23H,14-17H2,1-3H3,(H,26,29)(H,27,30)/b13-6+.
What are the key properties of (E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 469.61 g/mol, XLogP of 3.75, 7 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-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 24614354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).