2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide

C14H20BF3N2O5S — CID 67982093

IUPAC2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
SMILESCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C14H20BF3N2O5S/c1-12(2)13(3,4)25-15(24-12)9-6-10(11(23-5)19-7-9)26(21,22)20-8-14(16,17)18/h6-7,20H,8H2,1-5H3
InChIKeyXGVZQPCOEZDZKR-UHFFFAOYSA-N
MW396.20 g/mol
LogP1.23
Rot. Bonds5

About 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide

2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide (PubChem CID 67982093) has the molecular formula C14H20BF3N2O5S and a molecular weight of 396.20 g/mol. Its IUPAC name is 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
PubChem CID67982093
Molecular FormulaC14H20BF3N2O5S
Molecular Weight396.20 g/mol
Exact Mass396.11
IUPAC Name2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
SMILESCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C14H20BF3N2O5S/c1-12(2)13(3,4)25-15(24-12)9-6-10(11(23-5)19-7-9)26(21,22)20-8-14(16,17)18/h6-7,20H,8H2,1-5H3
InChIKeyXGVZQPCOEZDZKR-UHFFFAOYSA-N
XLogP1.23
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide?
The IUPAC name of 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide (CID 67982093) is 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide?
The canonical SMILES for 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide is COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide?
The InChIKey is XGVZQPCOEZDZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BF3N2O5S/c1-12(2)13(3,4)25-15(24-12)9-6-10(11(23-5)19-7-9)26(21,22)20-8-14(16,17)18/h6-7,20H,8H2,1-5H3.
What are the key properties of 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide?
2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide has a molecular weight of 396.20 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 67982093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).