1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine

C17H19N3O5S — CID 7765612

IUPAC1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCOc1cccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C17H19N3O5S/c1-25-16-4-2-3-15(13-16)18-9-11-19(12-10-18)26(23,24)17-7-5-14(6-8-17)20(21)22/h2-8,13H,9-12H2,1H3
InChIKeyKVGMMKKBQNUYNQ-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.11
Rot. Bonds5

About 1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine

1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 7765612) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID7765612
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
SMILESCOc1cccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C17H19N3O5S/c1-25-16-4-2-3-15(13-16)18-9-11-19(12-10-18)26(23,24)17-7-5-14(6-8-17)20(21)22/h2-8,13H,9-12H2,1H3
InChIKeyKVGMMKKBQNUYNQ-UHFFFAOYSA-N
XLogP2.11
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.11
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

1-(3,4-difluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3700743
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 46557463
N-[(2R)-butan-2-yl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1168465
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(2-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1087313
1-(2-methoxy-5-nitrophenyl)sulfonyl-4-(3-methylphenyl)piperazine
CID 51263569
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-(3-methoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077373

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine (CID 7765612) is 1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine is COc1cccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is KVGMMKKBQNUYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-25-16-4-2-3-15(13-16)18-9-11-19(12-10-18)26(23,24)17-7-5-14(6-8-17)20(21)22/h2-8,13H,9-12H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 377.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 7765612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).