4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide

C18H22BFN2O4S — CID 169489395

IUPAC4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H22BFN2O4S/c1-12-16(22-27(23,24)15-8-6-14(20)7-9-15)10-13(11-21-12)19-25-17(2,3)18(4,5)26-19/h6-11,22H,1-5H3
InChIKeyXRKPVFQWLBJLDY-UHFFFAOYSA-N
MW392.26 g/mol
LogP2.63
Rot. Bonds4

About 4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide

4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 169489395) has the molecular formula C18H22BFN2O4S and a molecular weight of 392.26 g/mol. Its IUPAC name is 4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID169489395
Molecular FormulaC18H22BFN2O4S
Molecular Weight392.26 g/mol
Exact Mass392.14
IUPAC Name4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H22BFN2O4S/c1-12-16(22-27(23,24)15-8-6-14(20)7-9-15)10-13(11-21-12)19-25-17(2,3)18(4,5)26-19/h6-11,22H,1-5H3
InChIKeyXRKPVFQWLBJLDY-UHFFFAOYSA-N
XLogP2.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (CID 169489395) is 4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is XRKPVFQWLBJLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFN2O4S/c1-12-16(22-27(23,24)15-8-6-14(20)7-9-15)10-13(11-21-12)19-25-17(2,3)18(4,5)26-19/h6-11,22H,1-5H3.
What are the key properties of 4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 392.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 169489395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).