3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide

C26H25F2N3O4S — CID 24810897

IUPAC3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1cccc(S(=O)(=O)N2CCC(=NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H25F2N3O4S/c1-29-26(32)20-3-2-4-24(17-20)36(33,34)31-15-13-23(14-16-31)30-35-25(18-5-9-21(27)10-6-18)19-7-11-22(28)12-8-19/h2-12,17,25H,13-16H2,1H3,(H,29,32)
InChIKeyXMFGDOOPCCACNL-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.27
Rot. Bonds7

About 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide

3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide (PubChem CID 24810897) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide
PubChem CID24810897
Molecular FormulaC26H25F2N3O4S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Name3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1cccc(S(=O)(=O)N2CCC(=NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H25F2N3O4S/c1-29-26(32)20-3-2-4-24(17-20)36(33,34)31-15-13-23(14-16-31)30-35-25(18-5-9-21(27)10-6-18)19-7-11-22(28)12-8-19/h2-12,17,25H,13-16H2,1H3,(H,29,32)
InChIKeyXMFGDOOPCCACNL-UHFFFAOYSA-N
XLogP4.27
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide (CID 24810897) is 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide is CNC(=O)c1cccc(S(=O)(=O)N2CCC(=NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide?
The InChIKey is XMFGDOOPCCACNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c1-29-26(32)20-3-2-4-24(17-20)36(33,34)31-15-13-23(14-16-31)30-35-25(18-5-9-21(27)10-6-18)19-7-11-22(28)12-8-19/h2-12,17,25H,13-16H2,1H3,(H,29,32).
What are the key properties of 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide?
3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide has a molecular weight of 513.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 24810897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).