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

C18H21BF2N2O5S — CID 172765913

IUPAC2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cnc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H21BF2N2O5S/c1-17(2)18(3,4)28-19(27-17)11-8-14(26-5)16(22-10-11)23-29(24,25)15-7-6-12(20)9-13(15)21/h6-10H,1-5H3,(H,22,23)
InChIKeyMHRGRKHCXWDBRF-UHFFFAOYSA-N
MW426.25 g/mol
LogP2.47
Rot. Bonds5

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

2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide (PubChem CID 172765913) has the molecular formula C18H21BF2N2O5S and a molecular weight of 426.25 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide
PubChem CID172765913
Molecular FormulaC18H21BF2N2O5S
Molecular Weight426.25 g/mol
Exact Mass426.12
IUPAC Name2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cnc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H21BF2N2O5S/c1-17(2)18(3,4)28-19(27-17)11-8-14(26-5)16(22-10-11)23-29(24,25)15-7-6-12(20)9-13(15)21/h6-10H,1-5H3,(H,22,23)
InChIKeyMHRGRKHCXWDBRF-UHFFFAOYSA-N
XLogP2.47
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 52.47
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 2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide (CID 172765913) is 2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide is COc1cc(B2OC(C)(C)C(C)(C)O2)cnc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide?
The InChIKey is MHRGRKHCXWDBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BF2N2O5S/c1-17(2)18(3,4)28-19(27-17)11-8-14(26-5)16(22-10-11)23-29(24,25)15-7-6-12(20)9-13(15)21/h6-10H,1-5H3,(H,22,23).
What are the key properties of 2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide has a molecular weight of 426.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 172765913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).