3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide

C25H23F2N3O4S — CID 91137268

IUPAC3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide
SMILESNC(=O)c1cccc(S(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H23F2N3O4S/c26-20-8-4-17(5-9-20)24(18-6-10-21(27)11-7-18)34-29-22-12-14-30(15-13-22)35(32,33)23-3-1-2-19(16-23)25(28)31/h1-12,16,24,29H,13-15H2,(H2,28,31)
InChIKeyHVJXSWZKIREEFD-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.65
Rot. Bonds8

About 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide

3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide (PubChem CID 91137268) has the molecular formula C25H23F2N3O4S and a molecular weight of 499.54 g/mol. Its IUPAC name is 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide.

Molecular Properties

Compound Name3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide
PubChem CID91137268
Molecular FormulaC25H23F2N3O4S
Molecular Weight499.54 g/mol
Exact Mass499.14
IUPAC Name3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide
SMILESNC(=O)c1cccc(S(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H23F2N3O4S/c26-20-8-4-17(5-9-20)24(18-6-10-21(27)11-7-18)34-29-22-12-14-30(15-13-22)35(32,33)23-3-1-2-19(16-23)25(28)31/h1-12,16,24,29H,13-15H2,(H2,28,31)
InChIKeyHVJXSWZKIREEFD-UHFFFAOYSA-N
XLogP3.65
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methylbenzamide
CID 24810897
3-[4-[Bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonylbenzamide
CID 57992687
3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methoxybenzamide
CID 57992964
3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 87661730
3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-N-methoxy-N-methylbenzamide
CID 87662008
1-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]ethanone
CID 90722374
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide
CID 90819197
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide
CID 91105152
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide
CID 91250325
methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate
CID 91499481
3-[4-[(4-Fluorocyclohepta-1,3,5-trien-1-yl)-(4-fluorophenyl)methoxy]iminopiperidin-1-yl]sulfonylbenzamide
CID 143610219
4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propylamino]methyl]-N-phenylmethoxybenzamide
CID 155155590

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide?
The IUPAC name of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide (CID 91137268) is 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide.
What is the SMILES notation for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide?
The canonical SMILES for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide is NC(=O)c1cccc(S(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide?
The InChIKey is HVJXSWZKIREEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4S/c26-20-8-4-17(5-9-20)24(18-6-10-21(27)11-7-18)34-29-22-12-14-30(15-13-22)35(32,33)23-3-1-2-19(16-23)25(28)31/h1-12,16,24,29H,13-15H2,(H2,28,31).
What are the key properties of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide?
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide has a molecular weight of 499.54 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzamide is sourced from PubChem (CID 91137268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).