[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone

C22H25FN4O5S — CID 27828095

IUPAC[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H25FN4O5S/c23-18-5-4-6-19(16-18)33(31,32)26-13-11-25(12-14-26)22(28)17-7-8-20(21(15-17)27(29)30)24-9-2-1-3-10-24/h4-8,15-16H,1-3,9-14H2
InChIKeyKATIPGLLTXJLNY-UHFFFAOYSA-N
MW476.53 g/mol
LogP2.87
Rot. Bonds5

About [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone (PubChem CID 27828095) has the molecular formula C22H25FN4O5S and a molecular weight of 476.53 g/mol. Its IUPAC name is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
PubChem CID27828095
Molecular FormulaC22H25FN4O5S
Molecular Weight476.53 g/mol
Exact Mass476.15
IUPAC Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C22H25FN4O5S/c23-18-5-4-6-19(16-18)33(31,32)26-13-11-25(12-14-26)22(28)17-7-8-20(21(15-17)27(29)30)24-9-2-1-3-10-24/h4-8,15-16H,1-3,9-14H2
InChIKeyKATIPGLLTXJLNY-UHFFFAOYSA-N
XLogP2.87
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.87
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-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 4805729
[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 25161986
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 27828010
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
(2-fluorophenyl)-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methanone
CID 24652838
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27364436
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 26451032
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone (CID 27828095) is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
The InChIKey is KATIPGLLTXJLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5S/c23-18-5-4-6-19(16-18)33(31,32)26-13-11-25(12-14-26)22(28)17-7-8-20(21(15-17)27(29)30)24-9-2-1-3-10-24/h4-8,15-16H,1-3,9-14H2.
What are the key properties of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone?
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone has a molecular weight of 476.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 27828095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).