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

C27H27F2N3O4S — CID 90819197

IUPAC3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CC=C(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/h3-14,18,26,30H,15-17H2,1-2H3
InChIKeyDDLBUJSQCRVWBK-UHFFFAOYSA-N
MW527.59 g/mol
LogP4.26
Rot. Bonds8

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

3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide (PubChem CID 90819197) has the molecular formula C27H27F2N3O4S and a molecular weight of 527.59 g/mol. Its IUPAC name is 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide
PubChem CID90819197
Molecular FormulaC27H27F2N3O4S
Molecular Weight527.59 g/mol
Exact Mass527.17
IUPAC Name3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CC=C(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/h3-14,18,26,30H,15-17H2,1-2H3
InChIKeyDDLBUJSQCRVWBK-UHFFFAOYSA-N
XLogP4.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide (CID 90819197) is 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide is CN(C)C(=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]-N,N-dimethylbenzamide?
The InChIKey is DDLBUJSQCRVWBK-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/h3-14,18,26,30H,15-17H2,1-2H3.
What are the key properties of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide?
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide has a molecular weight of 527.59 g/mol, XLogP of 4.26, 8 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)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90819197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).