N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide

C19H25BN2O6S — CID 90102129

IUPACN-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide
SMILESCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C19H25BN2O6S/c1-6-26-17-16(22-29(24,25)15-9-7-14(23)8-10-15)11-13(12-21-17)20-27-18(2,3)19(4,5)28-20/h7-12,22-23H,6H2,1-5H3
InChIKeyLZVAMDPJKMFMNJ-UHFFFAOYSA-N
MW420.30 g/mol
LogP2.29
Rot. Bonds6

About N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide

N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide (PubChem CID 90102129) has the molecular formula C19H25BN2O6S and a molecular weight of 420.30 g/mol. Its IUPAC name is N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide
PubChem CID90102129
Molecular FormulaC19H25BN2O6S
Molecular Weight420.30 g/mol
Exact Mass420.15
IUPAC NameN-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide
SMILESCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C19H25BN2O6S/c1-6-26-17-16(22-29(24,25)15-9-7-14(23)8-10-15)11-13(12-21-17)20-27-18(2,3)19(4,5)28-20/h7-12,22-23H,6H2,1-5H3
InChIKeyLZVAMDPJKMFMNJ-UHFFFAOYSA-N
XLogP2.29
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylic acid
CID 68647351
4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 169370628
4-chloro-2-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 123322332
2,4-difluorobenzenesulfonyl chloride;2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 159869027
2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 160766678
2-methoxy-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 67981970
ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 59353591
N-(3,5-difluorophenyl)-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 67982664
2-methoxy-3-(methylsulfonylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58255769
5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide
CID 164580814
N-(5-bromo-2-ethoxy-3-pyridinyl)-2,4-difluorobenzenesulfonamide
CID 59860226

Frequently Asked Questions

What is the IUPAC name of N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide?
The IUPAC name of N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide (CID 90102129) is N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide.
What is the SMILES notation for N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide?
The canonical SMILES for N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide is CCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide?
The InChIKey is LZVAMDPJKMFMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O6S/c1-6-26-17-16(22-29(24,25)15-9-7-14(23)8-10-15)11-13(12-21-17)20-27-18(2,3)19(4,5)28-20/h7-12,22-23H,6H2,1-5H3.
What are the key properties of N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide?
N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide has a molecular weight of 420.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 90102129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).