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

C27H27F2N3O4S — CID 87661730

IUPAC3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC(=NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H27F2N3O4S/c1-31(2)27(33)21-4-3-5-25(18-21)37(34,35)32-16-14-24(15-17-32)30-36-26(19-6-10-22(28)11-7-19)20-8-12-23(29)13-9-20/h3-13,18,26H,14-17H2,1-2H3
InChIKeyANLUEQTVKBSCRS-UHFFFAOYSA-N
MW527.59 g/mol
LogP4.61
Rot. Bonds7

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

3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide (PubChem CID 87661730) has the molecular formula C27H27F2N3O4S and a molecular weight of 527.59 g/mol. Its IUPAC name is 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide
PubChem CID87661730
Molecular FormulaC27H27F2N3O4S
Molecular Weight527.59 g/mol
Exact Mass527.17
IUPAC Name3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC(=NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H27F2N3O4S/c1-31(2)27(33)21-4-3-5-25(18-21)37(34,35)32-16-14-24(15-17-32)30-36-26(19-6-10-22(28)11-7-19)20-8-12-23(29)13-9-20/h3-13,18,26H,14-17H2,1-2H3
InChIKeyANLUEQTVKBSCRS-UHFFFAOYSA-N
XLogP4.61
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
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,N-dimethylbenzamide?
The IUPAC name of 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide (CID 87661730) is 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide is CN(C)C(=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,N-dimethylbenzamide?
The InChIKey is ANLUEQTVKBSCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O4S/c1-31(2)27(33)21-4-3-5-25(18-21)37(34,35)32-16-14-24(15-17-32)30-36-26(19-6-10-22(28)11-7-19)20-8-12-23(29)13-9-20/h3-13,18,26H,14-17H2,1-2H3.
What are the key properties of 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide?
3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide has a molecular weight of 527.59 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 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,N-dimethylbenzamide is sourced from PubChem (CID 87661730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).