3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

C22H27N3O7S — CID 55565989

IUPAC3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccc(C)c(C)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O7S/c1-16-4-5-18(14-17(16)2)32-13-8-22(26)23-9-11-24(12-10-23)33(29,30)19-6-7-21(31-3)20(15-19)25(27)28/h4-7,14-15H,8-13H2,1-3H3
InChIKeyKYOGFOBMBZTBDB-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.52
Rot. Bonds8

About 3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55565989) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55565989
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Name3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccc(C)c(C)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O7S/c1-16-4-5-18(14-17(16)2)32-13-8-22(26)23-9-11-24(12-10-23)33(29,30)19-6-7-21(31-3)20(15-19)25(27)28/h4-7,14-15H,8-13H2,1-3H3
InChIKeyKYOGFOBMBZTBDB-UHFFFAOYSA-N
XLogP2.52
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.52
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'}

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Related Compounds

1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
3-(2-ethoxyphenyl)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 32757176
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55882956
[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785714
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
3-(3,4-dimethylphenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43024907
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 30807079
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967593
1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 47068804

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 55565989) is 3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccc(C)c(C)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is KYOGFOBMBZTBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-16-4-5-18(14-17(16)2)32-13-8-22(26)23-9-11-24(12-10-23)33(29,30)19-6-7-21(31-3)20(15-19)25(27)28/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 477.54 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55565989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).