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

C15H24BNO4S — CID 90313376

IUPACN-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BNO4S/c1-7-22(18,19)17(6)13-11-9-8-10-12(13)16-20-14(2,3)15(4,5)21-16/h8-11H,7H2,1-6H3
InChIKeyFQJSRTLPELKGGE-UHFFFAOYSA-N
MW325.24 g/mol
LogP1.77
Rot. Bonds4

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

N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide (PubChem CID 90313376) has the molecular formula C15H24BNO4S and a molecular weight of 325.24 g/mol. Its IUPAC name is N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
PubChem CID90313376
Molecular FormulaC15H24BNO4S
Molecular Weight325.24 g/mol
Exact Mass325.15
IUPAC NameN-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BNO4S/c1-7-22(18,19)17(6)13-11-9-8-10-12(13)16-20-14(2,3)15(4,5)21-16/h8-11H,7H2,1-6H3
InChIKeyFQJSRTLPELKGGE-UHFFFAOYSA-N
XLogP1.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
CID 79662983
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylethenesulfonamide
CID 140824552
diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane
CID 125455206
2-(diethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 75487315
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate
CID 175540561
N,N-diethyl-2-(N-methylanilino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 102175312
4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane
CID 127262602
N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
CID 144731943
4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 53216804
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162194609
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide (CID 90313376) is N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)N(C)c1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
The InChIKey is FQJSRTLPELKGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO4S/c1-7-22(18,19)17(6)13-11-9-8-10-12(13)16-20-14(2,3)15(4,5)21-16/h8-11H,7H2,1-6H3.
What are the key properties of N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide?
N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide has a molecular weight of 325.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 90313376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).