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

C16H26BNO4S — CID 168875039

IUPACN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNS(C)(=O)=O
InChIInChI=1S/C16H26BNO4S/c1-11-8-13(17-21-15(3,4)16(5,6)22-17)9-12(2)14(11)10-18-23(7,19)20/h8-9,18H,10H2,1-7H3
InChIKeySWZXKVBWDUUHIW-UHFFFAOYSA-N
MW339.27 g/mol
LogP1.65
Rot. Bonds4

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

N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide (PubChem CID 168875039) has the molecular formula C16H26BNO4S and a molecular weight of 339.27 g/mol. Its IUPAC name is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide
PubChem CID168875039
Molecular FormulaC16H26BNO4S
Molecular Weight339.27 g/mol
Exact Mass339.17
IUPAC NameN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNS(C)(=O)=O
InChIInChI=1S/C16H26BNO4S/c1-11-8-13(17-21-15(3,4)16(5,6)22-17)9-12(2)14(11)10-18-23(7,19)20/h8-9,18H,10H2,1-7H3
InChIKeySWZXKVBWDUUHIW-UHFFFAOYSA-N
XLogP1.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide (CID 168875039) is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNS(C)(=O)=O.
What is the InChIKey of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide?
The InChIKey is SWZXKVBWDUUHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO4S/c1-11-8-13(17-21-15(3,4)16(5,6)22-17)9-12(2)14(11)10-18-23(7,19)20/h8-9,18H,10H2,1-7H3.
What are the key properties of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide?
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]methanesulfonamide has a molecular weight of 339.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]methanesulfonamide is sourced from PubChem (CID 168875039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).