3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

C22H27N3O7S — CID 32757176

IUPAC3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H27N3O7S/c1-3-32-20-7-5-4-6-17(20)8-11-22(26)23-12-14-24(15-13-23)33(29,30)18-9-10-21(31-2)19(16-18)25(27)28/h4-7,9-10,16H,3,8,11-15H2,1-2H3
InChIKeyDDHFVLWSWUPJTR-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.47
Rot. Bonds9

About 3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 32757176) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID32757176
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Name3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCOc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H27N3O7S/c1-3-32-20-7-5-4-6-17(20)8-11-22(26)23-12-14-24(15-13-23)33(29,30)18-9-10-21(31-2)19(16-18)25(27)28/h4-7,9-10,16H,3,8,11-15H2,1-2H3
InChIKeyDDHFVLWSWUPJTR-UHFFFAOYSA-N
XLogP2.47
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-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

1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55565989
1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55882956
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 71904302
1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817356
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134061684
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 9282388
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 100706699

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 32757176) is 3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is CCOc1ccccc1CCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is DDHFVLWSWUPJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-3-32-20-7-5-4-6-17(20)8-11-22(26)23-12-14-24(15-13-23)33(29,30)18-9-10-21(31-2)19(16-18)25(27)28/h4-7,9-10,16H,3,8,11-15H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 477.54 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 32757176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).