4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide

C18H20FN3O4S — CID 86804976

IUPAC4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide
SMILESCCOC(CNS(=O)(=O)c1ccc(C#N)cc1F)(OCC)c1ccccn1
InChIInChI=1S/C18H20FN3O4S/c1-3-25-18(26-4-2,17-7-5-6-10-21-17)13-22-27(23,24)16-9-8-14(12-20)11-15(16)19/h5-11,22H,3-4,13H2,1-2H3
InChIKeyYSOPMOVLRKQFFI-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.30
Rot. Bonds9

About 4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide

4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide (PubChem CID 86804976) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide
PubChem CID86804976
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide
SMILESCCOC(CNS(=O)(=O)c1ccc(C#N)cc1F)(OCC)c1ccccn1
InChIInChI=1S/C18H20FN3O4S/c1-3-25-18(26-4-2,17-7-5-6-10-21-17)13-22-27(23,24)16-9-8-14(12-20)11-15(16)19/h5-11,22H,3-4,13H2,1-2H3
InChIKeyYSOPMOVLRKQFFI-UHFFFAOYSA-N
XLogP2.30
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide (CID 86804976) is 4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide is CCOC(CNS(=O)(=O)c1ccc(C#N)cc1F)(OCC)c1ccccn1.
What is the InChIKey of 4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide?
The InChIKey is YSOPMOVLRKQFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-3-25-18(26-4-2,17-7-5-6-10-21-17)13-22-27(23,24)16-9-8-14(12-20)11-15(16)19/h5-11,22H,3-4,13H2,1-2H3.
What are the key properties of 4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide?
4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide has a molecular weight of 393.44 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2,2-diethoxy-2-pyridin-2-ylethyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 86804976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).