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

C16H26BNO5S — CID 156816716

IUPAC2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide
SMILESCOCCS(=O)(=O)NCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H26BNO5S/c1-15(2)16(3,4)23-17(22-15)14-8-6-7-13(11-14)12-18-24(19,20)10-9-21-5/h6-8,11,18H,9-10,12H2,1-5H3
InChIKeyFOEYXVPFCKZCCQ-UHFFFAOYSA-N
MW355.27 g/mol
LogP1.05
Rot. Bonds7

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

2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide (PubChem CID 156816716) has the molecular formula C16H26BNO5S and a molecular weight of 355.27 g/mol. Its IUPAC name is 2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide
PubChem CID156816716
Molecular FormulaC16H26BNO5S
Molecular Weight355.27 g/mol
Exact Mass355.16
IUPAC Name2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide
SMILESCOCCS(=O)(=O)NCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H26BNO5S/c1-15(2)16(3,4)23-17(22-15)14-8-6-7-13(11-14)12-18-24(19,20)10-9-21-5/h6-8,11,18H,9-10,12H2,1-5H3
InChIKeyFOEYXVPFCKZCCQ-UHFFFAOYSA-N
XLogP1.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide?
The IUPAC name of 2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide (CID 156816716) is 2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide.
What is the SMILES notation for 2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide?
The canonical SMILES for 2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide is COCCS(=O)(=O)NCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide?
The InChIKey is FOEYXVPFCKZCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO5S/c1-15(2)16(3,4)23-17(22-15)14-8-6-7-13(11-14)12-18-24(19,20)10-9-21-5/h6-8,11,18H,9-10,12H2,1-5H3.
What are the key properties of 2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide?
2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide has a molecular weight of 355.27 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 156816716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).