2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C16H25BBrNO4S — CID 149491378

IUPAC2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1c(Br)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BBrNO4S/c1-14(2,3)19-24(20,21)13-11(9-8-10-12(13)18)17-22-15(4,5)16(6,7)23-17/h8-10,19H,1-7H3
InChIKeyZFDTZDLXBVXOHG-UHFFFAOYSA-N
MW418.16 g/mol
LogP2.83
Rot. Bonds3

About 2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 149491378) has the molecular formula C16H25BBrNO4S and a molecular weight of 418.16 g/mol. Its IUPAC name is 2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID149491378
Molecular FormulaC16H25BBrNO4S
Molecular Weight418.16 g/mol
Exact Mass417.08
IUPAC Name2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1c(Br)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BBrNO4S/c1-14(2,3)19-24(20,21)13-11(9-8-10-12(13)18)17-22-15(4,5)16(6,7)23-17/h8-10,19H,1-7H3
InChIKeyZFDTZDLXBVXOHG-UHFFFAOYSA-N
XLogP2.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.16
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 138059788
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
N-[3-(tert-butylsulfamoyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 142516741
N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 130053516
N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131745073
2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169003526
N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486808
N-tert-butyl-2,6-dichlorobenzenesulfonamide
CID 3331531
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 102493581
N-tert-butyl-4-(4,4-difluorocyclohexyl)oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 155639885
4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane
CID 127262602
2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 167573499

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 149491378) is 2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1c(Br)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is ZFDTZDLXBVXOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BBrNO4S/c1-14(2,3)19-24(20,21)13-11(9-8-10-12(13)18)17-22-15(4,5)16(6,7)23-17/h8-10,19H,1-7H3.
What are the key properties of 2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 418.16 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 149491378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).