[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

C20H23N3O7S — CID 26419260

IUPAC[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)c1
InChIInChI=1S/C20H23N3O7S/c1-14-16(5-4-6-17(14)23(25)26)20(24)21-9-11-22(12-10-21)31(27,28)19-13-15(29-2)7-8-18(19)30-3/h4-8,13H,9-12H2,1-3H3
InChIKeyOFUOQBNMOKWBEN-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.07
Rot. Bonds6

About [4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone

[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (PubChem CID 26419260) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is [4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
PubChem CID26419260
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)c1
InChIInChI=1S/C20H23N3O7S/c1-14-16(5-4-6-17(14)23(25)26)20(24)21-9-11-22(12-10-21)31(27,28)19-13-15(29-2)7-8-18(19)30-3/h4-8,13H,9-12H2,1-3H3
InChIKeyOFUOQBNMOKWBEN-UHFFFAOYSA-N
XLogP2.07
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.07
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

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 41499008
2-[4-(2,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051902
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 71797913
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 110328605
N-[5-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-fluoro-2-nitrophenyl]acetamide
CID 30826060
(2-methyl-3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496781
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110646198
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 26261350
N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 55517694
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 2206544

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone (CID 26419260) is [4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3C)CC2)c1.
What is the InChIKey of [4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
The InChIKey is OFUOQBNMOKWBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-14-16(5-4-6-17(14)23(25)26)20(24)21-9-11-22(12-10-21)31(27,28)19-13-15(29-2)7-8-18(19)30-3/h4-8,13H,9-12H2,1-3H3.
What are the key properties of [4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone?
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone has a molecular weight of 449.49 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 26419260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).