[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

C19H21N3O6S — CID 7809130

IUPAC[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)cc1
InChIInChI=1S/C19H21N3O6S/c1-14-17(4-3-5-18(14)22(24)25)19(23)20-10-12-21(13-11-20)29(26,27)16-8-6-15(28-2)7-9-16/h3-9H,10-13H2,1-2H3
InChIKeyIFXUECSAWGYODP-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.06
Rot. Bonds5

About [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 7809130) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID7809130
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)cc1
InChIInChI=1S/C19H21N3O6S/c1-14-17(4-3-5-18(14)22(24)25)19(23)20-10-12-21(13-11-20)29(26,27)16-8-6-15(28-2)7-9-16/h3-9H,10-13H2,1-2H3
InChIKeyIFXUECSAWGYODP-UHFFFAOYSA-N
XLogP2.06
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 26419260
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
(2,5-dimethylphenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7809128
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496781
(2-hydroxy-4-methylphenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 34231889
(2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 18097802
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 26765978
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
1-(4-methoxyphenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 9111511
(3-iodophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2671434
1-(4-methoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 1122437

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 7809130) is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is IFXUECSAWGYODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-14-17(4-3-5-18(14)22(24)25)19(23)20-10-12-21(13-11-20)29(26,27)16-8-6-15(28-2)7-9-16/h3-9H,10-13H2,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 419.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 7809130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).