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

C17H20BFN2O4S — CID 170909767

IUPAC3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCC1(C)OB(c2cncc(NS(=O)(=O)c3cccc(F)c3)c2)OC1(C)C
InChIInChI=1S/C17H20BFN2O4S/c1-16(2)17(3,4)25-18(24-16)12-8-14(11-20-10-12)21-26(22,23)15-7-5-6-13(19)9-15/h5-11,21H,1-4H3
InChIKeyJLTUPSBFOMXKMQ-UHFFFAOYSA-N
MW378.23 g/mol
LogP2.32
Rot. Bonds4

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

3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 170909767) has the molecular formula C17H20BFN2O4S and a molecular weight of 378.23 g/mol. Its IUPAC name is 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID170909767
Molecular FormulaC17H20BFN2O4S
Molecular Weight378.23 g/mol
Exact Mass378.12
IUPAC Name3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCC1(C)OB(c2cncc(NS(=O)(=O)c3cccc(F)c3)c2)OC1(C)C
InChIInChI=1S/C17H20BFN2O4S/c1-16(2)17(3,4)25-18(24-16)12-8-14(11-20-10-12)21-26(22,23)15-7-5-6-13(19)9-15/h5-11,21H,1-4H3
InChIKeyJLTUPSBFOMXKMQ-UHFFFAOYSA-N
XLogP2.32
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.32
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 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (CID 170909767) is 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is CC1(C)OB(c2cncc(NS(=O)(=O)c3cccc(F)c3)c2)OC1(C)C.
What is the InChIKey of 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is JLTUPSBFOMXKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BFN2O4S/c1-16(2)17(3,4)25-18(24-16)12-8-14(11-20-10-12)21-26(22,23)15-7-5-6-13(19)9-15/h5-11,21H,1-4H3.
What are the key properties of 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 378.23 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 170909767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).