1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one

C23H24N2O4S — CID 10873574

IUPAC1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O4S/c1-16(2)19-5-3-4-6-21(19)30-22-9-7-17(15-20(22)25(28)29)8-10-23(27)24-13-11-18(26)12-14-24/h3-10,15-16H,11-14H2,1-2H3/b10-8+
InChIKeyJDKJXMPWWOENAF-CSKARUKUSA-N
MW424.52 g/mol
LogP5.07
Rot. Bonds6

About 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one

1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one (PubChem CID 10873574) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one
PubChem CID10873574
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O4S/c1-16(2)19-5-3-4-6-21(19)30-22-9-7-17(15-20(22)25(28)29)8-10-23(27)24-13-11-18(26)12-14-24/h3-10,15-16H,11-14H2,1-2H3/b10-8+
InChIKeyJDKJXMPWWOENAF-CSKARUKUSA-N
XLogP5.07
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

A-286982
CID 9846729
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-ethyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10252638
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-amino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10365139
4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperazine-2-carboxylic acid methyl ester
CID 10367403
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-tert-butyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10528255
2-{4-[3-(4-Acetyl-piperazin-1-yl)-3-oxo-propenyl]-2-nitro-phenylsulfanyl}-benzaldehyde
CID 10622923
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-dimethylamino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10623602
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
4-methoxycarbonyl-1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-2-carboxylic acid
CID 10907384
3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-1-(4-methyl-piperazin-1-yl)-propenone
CID 11058996
1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperidine-4-sulfonic acid
CID 11071008
4-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-1-methyl-piperazine-2-carboxylic acid methyl ester
CID 11081394

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one?
The IUPAC name of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one (CID 10873574) is 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one.
What is the SMILES notation for 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one?
The canonical SMILES for 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one is CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(=O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one?
The InChIKey is JDKJXMPWWOENAF-CSKARUKUSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-16(2)19-5-3-4-6-21(19)30-22-9-7-17(15-20(22)25(28)29)8-10-23(27)24-13-11-18(26)12-14-24/h3-10,15-16H,11-14H2,1-2H3/b10-8+.
What are the key properties of 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one?
1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one has a molecular weight of 424.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidin-4-one is sourced from PubChem (CID 10873574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).