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

C14H23BN2O5S — CID 89499592

IUPACN-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC
InChIInChI=1S/C14H23BN2O5S/c1-7-23(18,19)17-11-8-10(9-16-12(11)20-6)15-21-13(2,3)14(4,5)22-15/h8-9,17H,7H2,1-6H3
InChIKeyALDBPHNQQLSPKT-UHFFFAOYSA-N
MW342.23 g/mol
LogP1.15
Rot. Bonds5

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

N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide (PubChem CID 89499592) has the molecular formula C14H23BN2O5S and a molecular weight of 342.23 g/mol. Its IUPAC name is N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
PubChem CID89499592
Molecular FormulaC14H23BN2O5S
Molecular Weight342.23 g/mol
Exact Mass342.14
IUPAC NameN-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC
InChIInChI=1S/C14H23BN2O5S/c1-7-23(18,19)17-11-8-10(9-16-12(11)20-6)15-21-13(2,3)14(4,5)22-15/h8-9,17H,7H2,1-6H3
InChIKeyALDBPHNQQLSPKT-UHFFFAOYSA-N
XLogP1.15
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
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 N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide (CID 89499592) is N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC.
What is the InChIKey of N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide?
The InChIKey is ALDBPHNQQLSPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O5S/c1-7-23(18,19)17-11-8-10(9-16-12(11)20-6)15-21-13(2,3)14(4,5)22-15/h8-9,17H,7H2,1-6H3.
What are the key properties of N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide?
N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide has a molecular weight of 342.23 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 89499592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).