2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C14H22BNO5S — CID 58255769

IUPAC2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1CS(C)(=O)=O
InChIInChI=1S/C14H22BNO5S/c1-13(2)14(3,4)21-15(20-13)11-7-10(9-22(6,17)18)12(19-5)16-8-11/h7-8H,9H2,1-6H3
InChIKeyJBJVNRHSFAIGKF-UHFFFAOYSA-N
MW327.21 g/mol
LogP0.93
Rot. Bonds4

About 2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 58255769) has the molecular formula C14H22BNO5S and a molecular weight of 327.21 g/mol. Its IUPAC name is 2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID58255769
Molecular FormulaC14H22BNO5S
Molecular Weight327.21 g/mol
Exact Mass327.13
IUPAC Name2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1CS(C)(=O)=O
InChIInChI=1S/C14H22BNO5S/c1-13(2)14(3,4)21-15(20-13)11-7-10(9-22(6,17)18)12(19-5)16-8-11/h7-8H,9H2,1-6H3
InChIKeyJBJVNRHSFAIGKF-UHFFFAOYSA-N
XLogP0.93
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
CID 89499592
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate
CID 130115059
2-methoxy-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 67981970
2-methoxy-3-(2-methoxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 154897683
2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 67982093
2-methoxy-3-(methylsulfonylmethyl)-5-propan-2-ylpyridine
CID 157074482
N-(3,5-difluorophenyl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 67982664
ethyl-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]imino]-methyl-λ4-sulfane
CID 123568359
ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 59353591
2-(2-methylpropoxy)-5-(methylsulfonylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 155639850
2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 66781540
2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylbenzenesulfonamide
CID 66800917

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 58255769) is 2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1CS(C)(=O)=O.
What is the InChIKey of 2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is JBJVNRHSFAIGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO5S/c1-13(2)14(3,4)21-15(20-13)11-7-10(9-22(6,17)18)12(19-5)16-8-11/h7-8H,9H2,1-6H3.
What are the key properties of 2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 327.21 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 58255769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).