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

C19H23BF2N2O5S — CID 66800917

IUPAC2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide
SMILESCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1N(C)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H23BF2N2O5S/c1-18(2)19(3,4)29-20(28-18)12-9-15(17(27-6)23-11-12)24(5)30(25,26)16-8-7-13(21)10-14(16)22/h7-11H,1-6H3
InChIKeyCPBNSOSWNCLVCX-UHFFFAOYSA-N
MW440.28 g/mol
LogP2.49
Rot. Bonds5

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

2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide (PubChem CID 66800917) has the molecular formula C19H23BF2N2O5S and a molecular weight of 440.28 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide
PubChem CID66800917
Molecular FormulaC19H23BF2N2O5S
Molecular Weight440.28 g/mol
Exact Mass440.14
IUPAC Name2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide
SMILESCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1N(C)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H23BF2N2O5S/c1-18(2)19(3,4)29-20(28-18)12-9-15(17(27-6)23-11-12)24(5)30(25,26)16-8-7-13(21)10-14(16)22/h7-11H,1-6H3
InChIKeyCPBNSOSWNCLVCX-UHFFFAOYSA-N
XLogP2.49
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
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-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide (CID 66800917) is 2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide is COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1N(C)S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide?
The InChIKey is CPBNSOSWNCLVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BF2N2O5S/c1-18(2)19(3,4)29-20(28-18)12-9-15(17(27-6)23-11-12)24(5)30(25,26)16-8-7-13(21)10-14(16)22/h7-11H,1-6H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide has a molecular weight of 440.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 66800917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).