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

C17H22BN3O5S — CID 175147145

IUPACN-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)nc1NS(=O)(=O)c1cccnc1
InChIInChI=1S/C17H22BN3O5S/c1-16(2)17(3,4)26-18(25-16)14-9-8-13(24-5)15(20-14)21-27(22,23)12-7-6-10-19-11-12/h6-11H,1-5H3,(H,20,21)
InChIKeyQWWZGJPBIWYRHC-UHFFFAOYSA-N
MW391.26 g/mol
LogP1.59
Rot. Bonds5

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

N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide (PubChem CID 175147145) has the molecular formula C17H22BN3O5S and a molecular weight of 391.26 g/mol. Its IUPAC name is N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide
PubChem CID175147145
Molecular FormulaC17H22BN3O5S
Molecular Weight391.26 g/mol
Exact Mass391.14
IUPAC NameN-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)nc1NS(=O)(=O)c1cccnc1
InChIInChI=1S/C17H22BN3O5S/c1-16(2)17(3,4)26-18(25-16)14-9-8-13(24-5)15(20-14)21-27(22,23)12-7-6-10-19-11-12/h6-11H,1-5H3,(H,20,21)
InChIKeyQWWZGJPBIWYRHC-UHFFFAOYSA-N
XLogP1.59
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-amino-N-(3-methoxy-2-pyridinyl)benzenesulfonamide
CID 13384040
WO2011044181, Example 166
CID 68111641
3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 53398059
4-fluoro-N-(5-isopropyl-3-methoxypyridin-2-yl)benzenesulfonamide
CID 89875960
4-fluoro-N-(3-methoxy-5-(prop-1-en-2-yl)pyridin-2-yl)benzenesulfonamide
CID 89876216
N-(3-methoxypyridin-2-yl)-6-(trifluoro-methyl)pyridine-3-sulfonamide
CID 117696077
2-fluoro-N-(3-methoxy-5-methyl-2-pyridinyl)benzenesulfonamide
CID 152142454
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methoxypyridine-2-sulfonamide
CID 164934686
4-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide
CID 172718682
2,4-difluoro-N-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzenesulfonamide
CID 172765913
2,4-difluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-N-propylbenzenesulfonamide
CID 175116398
N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide
CID 175120406

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide (CID 175147145) is N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide is COc1ccc(B2OC(C)(C)C(C)(C)O2)nc1NS(=O)(=O)c1cccnc1.
What is the InChIKey of N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide?
The InChIKey is QWWZGJPBIWYRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3O5S/c1-16(2)17(3,4)26-18(25-16)14-9-8-13(24-5)15(20-14)21-27(22,23)12-7-6-10-19-11-12/h6-11H,1-5H3,(H,20,21).
What are the key properties of N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide?
N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide has a molecular weight of 391.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide is sourced from PubChem (CID 175147145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).