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

C26H24F2N2O5S — CID 91499481

IUPACmethyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H24F2N2O5S/c1-34-26(31)20-3-2-4-24(17-20)36(32,33)30-15-13-23(14-16-30)29-35-25(18-5-9-21(27)10-6-18)19-7-11-22(28)12-8-19/h2-13,17,25,29H,14-16H2,1H3
InChIKeyNYSKKSCIILIDLX-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.34
Rot. Bonds8

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

methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate (PubChem CID 91499481) has the molecular formula C26H24F2N2O5S and a molecular weight of 514.55 g/mol. Its IUPAC name is methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate
PubChem CID91499481
Molecular FormulaC26H24F2N2O5S
Molecular Weight514.55 g/mol
Exact Mass514.14
IUPAC Namemethyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H24F2N2O5S/c1-34-26(31)20-3-2-4-24(17-20)36(32,33)30-15-13-23(14-16-30)29-35-25(18-5-9-21(27)10-6-18)19-7-11-22(28)12-8-19/h2-13,17,25,29H,14-16H2,1H3
InChIKeyNYSKKSCIILIDLX-UHFFFAOYSA-N
XLogP4.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[4-[bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonylbenzoate
CID 57992895
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]sulfonyl]benzamide
CID 91137268
[(1S)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7252992
[(1R)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7252993
[(1S)-1-(4-fluorophenyl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 7694439
[(1R)-1-(4-fluorophenyl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 7694440
[(1S)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7803492
[(1R)-1-phenylethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7803493
1-Phenylethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529920

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate?
The IUPAC name of methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate (CID 91499481) is methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate?
The InChIKey is NYSKKSCIILIDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O5S/c1-34-26(31)20-3-2-4-24(17-20)36(32,33)30-15-13-23(14-16-30)29-35-25(18-5-9-21(27)10-6-18)19-7-11-22(28)12-8-19/h2-13,17,25,29H,14-16H2,1H3.
What are the key properties of methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate?
methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate has a molecular weight of 514.55 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 91499481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).