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

C17H19BF2N2O4S — CID 57416505

IUPAC2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCC1(C)OB(c2cncc(NS(=O)(=O)c3ccc(F)cc3F)c2)OC1(C)C
InChIInChI=1S/C17H19BF2N2O4S/c1-16(2)17(3,4)26-18(25-16)11-7-13(10-21-9-11)22-27(23,24)15-6-5-12(19)8-14(15)20/h5-10,22H,1-4H3
InChIKeyZTBXSIMTWWSPST-UHFFFAOYSA-N
MW396.22 g/mol
LogP2.46
Rot. Bonds4

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

2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 57416505) has the molecular formula C17H19BF2N2O4S and a molecular weight of 396.22 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID57416505
Molecular FormulaC17H19BF2N2O4S
Molecular Weight396.22 g/mol
Exact Mass396.11
IUPAC Name2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCC1(C)OB(c2cncc(NS(=O)(=O)c3ccc(F)cc3F)c2)OC1(C)C
InChIInChI=1S/C17H19BF2N2O4S/c1-16(2)17(3,4)26-18(25-16)11-7-13(10-21-9-11)22-27(23,24)15-6-5-12(19)8-14(15)20/h5-10,22H,1-4H3
InChIKeyZTBXSIMTWWSPST-UHFFFAOYSA-N
XLogP2.46
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (CID 57416505) is 2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is CC1(C)OB(c2cncc(NS(=O)(=O)c3ccc(F)cc3F)c2)OC1(C)C.
What is the InChIKey of 2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is ZTBXSIMTWWSPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BF2N2O4S/c1-16(2)17(3,4)26-18(25-16)11-7-13(10-21-9-11)22-27(23,24)15-6-5-12(19)8-14(15)20/h5-10,22H,1-4H3.
What are the key properties of 2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 396.22 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 57416505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).