(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one

C22H25N3O3S — CID 11811694

IUPAC(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O3S/c1-16(2)18-5-3-4-6-20(18)29-21-9-7-17(15-19(21)25(27)28)8-10-22(26)24-13-11-23-12-14-24/h3-10,15-16,23H,11-14H2,1-2H3/b10-8+
InChIKeyRCJLHHUGMJBOQG-CSKARUKUSA-N
MW411.53 g/mol
LogP4.31
Rot. Bonds6

About (E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one

(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 11811694) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one
PubChem CID11811694
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one
SMILESCC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N3O3S/c1-16(2)18-5-3-4-6-20(18)29-21-9-7-17(15-19(21)25(27)28)8-10-22(26)24-13-11-23-12-14-24/h3-10,15-16,23H,11-14H2,1-2H3/b10-8+
InChIKeyRCJLHHUGMJBOQG-CSKARUKUSA-N
XLogP4.31
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
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'}

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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
1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperidin-4-one
CID 10873574
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one (CID 11811694) is (E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one is CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCNCC2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is RCJLHHUGMJBOQG-CSKARUKUSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16(2)18-5-3-4-6-20(18)29-21-9-7-17(15-19(21)25(27)28)8-10-22(26)24-13-11-23-12-14-24/h3-10,15-16,23H,11-14H2,1-2H3/b10-8+.
What are the key properties of (E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one?
(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 411.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 11811694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).