N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C14H22BNO4S — CID 75486975

IUPACN,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H22BNO4S/c1-10-7-8-11(21(17,18)16-6)9-12(10)15-19-13(2,3)14(4,5)20-15/h7-9,16H,1-6H3
InChIKeyKZQGHOMIBYNIEB-UHFFFAOYSA-N
MW311.21 g/mol
LogP1.20
Rot. Bonds3

About N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 75486975) has the molecular formula C14H22BNO4S and a molecular weight of 311.21 g/mol. Its IUPAC name is N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID75486975
Molecular FormulaC14H22BNO4S
Molecular Weight311.21 g/mol
Exact Mass311.14
IUPAC NameN,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H22BNO4S/c1-10-7-8-11(21(17,18)16-6)9-12(10)15-19-13(2,3)14(4,5)20-15/h7-9,16H,1-6H3
InChIKeyKZQGHOMIBYNIEB-UHFFFAOYSA-N
XLogP1.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 51.20
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

2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 167573499
N,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 151988900
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 140772672
2-methyl-5-(methylsulfamoyl)benzenesulfonyl chloride
CID 43469166
N,4-dimethyl-3-(3-methylbutan-2-ylamino)benzenesulfonamide
CID 43752081
3-iodo-N,4-dimethylbenzenesulfonamide
CID 2817416
2-(5-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973228
4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 169370628
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
N-tert-butyl-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 138059788
3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 122399968
4-chloro-N,3-dimethylbenzenesulfonamide
CID 50876568

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 75486975) is N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CNS(=O)(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is KZQGHOMIBYNIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO4S/c1-10-7-8-11(21(17,18)16-6)9-12(10)15-19-13(2,3)14(4,5)20-15/h7-9,16H,1-6H3.
What are the key properties of N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 311.21 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 75486975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).