[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C23H25FN4O6S — CID 24980358

IUPAC[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C23H25FN4O6S/c24-19-6-4-17(5-7-19)22(29)25-10-8-18(9-11-25)23(30)26-12-14-27(15-13-26)35(33,34)21-3-1-2-20(16-21)28(31)32/h1-7,16,18H,8-15H2
InChIKeyRPQXVVAKYCJKLS-UHFFFAOYSA-N
MW504.54 g/mol
LogP2.12
Rot. Bonds5

About [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 24980358) has the molecular formula C23H25FN4O6S and a molecular weight of 504.54 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID24980358
Molecular FormulaC23H25FN4O6S
Molecular Weight504.54 g/mol
Exact Mass504.15
IUPAC Name[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C23H25FN4O6S/c24-19-6-4-17(5-7-19)22(29)25-10-8-18(9-11-25)23(30)26-12-14-27(15-13-26)35(33,34)21-3-1-2-20(16-21)28(31)32/h1-7,16,18H,8-15H2
InChIKeyRPQXVVAKYCJKLS-UHFFFAOYSA-N
XLogP2.12
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 52.12
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'}

Analyze [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 24980358) is [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1.
What is the InChIKey of [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is RPQXVVAKYCJKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O6S/c24-19-6-4-17(5-7-19)22(29)25-10-8-18(9-11-25)23(30)26-12-14-27(15-13-26)35(33,34)21-3-1-2-20(16-21)28(31)32/h1-7,16,18H,8-15H2.
What are the key properties of [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 504.54 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 24980358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).