N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide

C20H32BNO5S — CID 168875024

IUPACN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNS(=O)(=O)C1CCOCC1
InChIInChI=1S/C20H32BNO5S/c1-14-11-16(21-26-19(3,4)20(5,6)27-21)12-15(2)18(14)13-22-28(23,24)17-7-9-25-10-8-17/h11-12,17,22H,7-10,13H2,1-6H3
InChIKeyWKOHLRAOFMWTNP-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.20
Rot. Bonds5

About N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide

N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide (PubChem CID 168875024) has the molecular formula C20H32BNO5S and a molecular weight of 409.36 g/mol. Its IUPAC name is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide
PubChem CID168875024
Molecular FormulaC20H32BNO5S
Molecular Weight409.36 g/mol
Exact Mass409.21
IUPAC NameN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNS(=O)(=O)C1CCOCC1
InChIInChI=1S/C20H32BNO5S/c1-14-11-16(21-26-19(3,4)20(5,6)27-21)12-15(2)18(14)13-22-28(23,24)17-7-9-25-10-8-17/h11-12,17,22H,7-10,13H2,1-6H3
InChIKeyWKOHLRAOFMWTNP-UHFFFAOYSA-N
XLogP2.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide?
The IUPAC name of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide (CID 168875024) is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide.
What is the SMILES notation for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide?
The canonical SMILES for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNS(=O)(=O)C1CCOCC1.
What is the InChIKey of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide?
The InChIKey is WKOHLRAOFMWTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BNO5S/c1-14-11-16(21-26-19(3,4)20(5,6)27-21)12-15(2)18(14)13-22-28(23,24)17-7-9-25-10-8-17/h11-12,17,22H,7-10,13H2,1-6H3.
What are the key properties of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide?
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide has a molecular weight of 409.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxane-4-sulfonamide is sourced from PubChem (CID 168875024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).