[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone

C23H27FN4O5S — CID 4805729

IUPAC[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H27FN4O5S/c1-17-7-9-25(10-8-17)21-6-5-18(15-22(21)28(30)31)23(29)26-11-13-27(14-12-26)34(32,33)20-4-2-3-19(24)16-20/h2-6,15-17H,7-14H2,1H3
InChIKeyPQIZBJKDVJOZNA-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.12
Rot. Bonds5

About [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone (PubChem CID 4805729) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
PubChem CID4805729
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H27FN4O5S/c1-17-7-9-25(10-8-17)21-6-5-18(15-22(21)28(30)31)23(29)26-11-13-27(14-12-26)34(32,33)20-4-2-3-19(24)16-20/h2-6,15-17H,7-14H2,1H3
InChIKeyPQIZBJKDVJOZNA-UHFFFAOYSA-N
XLogP3.12
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.12
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]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27828095
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 27828010
[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 25161986
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24981880
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 26451032
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 46454720

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone (CID 4805729) is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone.
What is the SMILES notation for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The canonical SMILES for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone is CC1CCN(c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The InChIKey is PQIZBJKDVJOZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-17-7-9-25(10-8-17)21-6-5-18(15-22(21)28(30)31)23(29)26-11-13-27(14-12-26)34(32,33)20-4-2-3-19(24)16-20/h2-6,15-17H,7-14H2,1H3.
What are the key properties of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone has a molecular weight of 490.56 g/mol, XLogP of 3.12, 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]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone is sourced from PubChem (CID 4805729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).