1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine

C21H22BF3N2O4S — CID 59414394

IUPAC1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C(F)(F)F)cnc32)cc1
InChIInChI=1S/C21H22BF3N2O4S/c1-13-6-8-15(9-7-13)32(28,29)27-12-17(22-30-19(2,3)20(4,5)31-22)16-10-14(21(23,24)25)11-26-18(16)27/h6-12H,1-5H3
InChIKeyYMKZGPXMSAARPU-UHFFFAOYSA-N
MW466.29 g/mol
LogP3.90
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine

1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine (PubChem CID 59414394) has the molecular formula C21H22BF3N2O4S and a molecular weight of 466.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine
PubChem CID59414394
Molecular FormulaC21H22BF3N2O4S
Molecular Weight466.29 g/mol
Exact Mass466.13
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C(F)(F)F)cnc32)cc1
InChIInChI=1S/C21H22BF3N2O4S/c1-13-6-8-15(9-7-13)32(28,29)27-12-17(22-30-19(2,3)20(4,5)31-22)16-10-14(21(23,24)25)11-26-18(16)27/h6-12H,1-5H3
InChIKeyYMKZGPXMSAARPU-UHFFFAOYSA-N
XLogP3.90
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 53.90
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 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine (CID 59414394) is 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C(F)(F)F)cnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The InChIKey is YMKZGPXMSAARPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BF3N2O4S/c1-13-6-8-15(9-7-13)32(28,29)27-12-17(22-30-19(2,3)20(4,5)31-22)16-10-14(21(23,24)25)11-26-18(16)27/h6-12H,1-5H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine has a molecular weight of 466.29 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59414394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).