2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide

C21H27BF2N2O5S — CID 175116398

IUPAC2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide
SMILESCCCN(c1nc(B2OC(C)(C)C(C)(C)O2)ccc1OC)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H27BF2N2O5S/c1-7-12-26(32(27,28)17-10-8-14(23)13-15(17)24)19-16(29-6)9-11-18(25-19)22-30-20(2,3)21(4,5)31-22/h8-11,13H,7,12H2,1-6H3
InChIKeyXWILFNIEQVUPII-UHFFFAOYSA-N
MW468.33 g/mol
LogP3.27
Rot. Bonds7

About 2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide

2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide (PubChem CID 175116398) has the molecular formula C21H27BF2N2O5S and a molecular weight of 468.33 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide
PubChem CID175116398
Molecular FormulaC21H27BF2N2O5S
Molecular Weight468.33 g/mol
Exact Mass468.17
IUPAC Name2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide
SMILESCCCN(c1nc(B2OC(C)(C)C(C)(C)O2)ccc1OC)S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H27BF2N2O5S/c1-7-12-26(32(27,28)17-10-8-14(23)13-15(17)24)19-16(29-6)9-11-18(25-19)22-30-20(2,3)21(4,5)31-22/h8-11,13H,7,12H2,1-6H3
InChIKeyXWILFNIEQVUPII-UHFFFAOYSA-N
XLogP3.27
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 53.27
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-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide (CID 175116398) is 2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide is CCCN(c1nc(B2OC(C)(C)C(C)(C)O2)ccc1OC)S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide?
The InChIKey is XWILFNIEQVUPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BF2N2O5S/c1-7-12-26(32(27,28)17-10-8-14(23)13-15(17)24)19-16(29-6)9-11-18(25-19)22-30-20(2,3)21(4,5)31-22/h8-11,13H,7,12H2,1-6H3.
What are the key properties of 2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide?
2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide has a molecular weight of 468.33 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 175116398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).