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

C15H24BNO4S2 — CID 143499221

IUPACN-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCSCCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H24BNO4S2/c1-14(2)15(3,4)21-16(20-14)12-6-8-13(9-7-12)23(18,19)17-10-11-22-5/h6-9,17H,10-11H2,1-5H3
InChIKeyGCLLSKAEZIZGQW-UHFFFAOYSA-N
MW357.31 g/mol
LogP1.63
Rot. Bonds6

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

N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 143499221) has the molecular formula C15H24BNO4S2 and a molecular weight of 357.31 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID143499221
Molecular FormulaC15H24BNO4S2
Molecular Weight357.31 g/mol
Exact Mass357.12
IUPAC NameN-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCSCCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H24BNO4S2/c1-14(2)15(3,4)21-16(20-14)12-6-8-13(9-7-12)23(18,19)17-10-11-22-5/h6-9,17H,10-11H2,1-5H3
InChIKeyGCLLSKAEZIZGQW-UHFFFAOYSA-N
XLogP1.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide
CID 58696166
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
CID 20769580
4-(1-aminoethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63959615
N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 69267301
6-amino-N-(2-methylsulfanylethyl)pyridine-3-sulfonamide
CID 63963985
4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 169370628
4-[3-(methylamino)propoxy]-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063766
N-(2-methylsulfanylethyl)-4-[2-(propylamino)ethyl]benzenesulfonamide
CID 106063705
N-[(3S)-1,1-dihydroxythiolan-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 68634509
2-methylsulfanylethylsulfamic acid
CID 174221380
2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43396102

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 143499221) is N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CSCCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is GCLLSKAEZIZGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO4S2/c1-14(2)15(3,4)21-16(20-14)12-6-8-13(9-7-12)23(18,19)17-10-11-22-5/h6-9,17H,10-11H2,1-5H3.
What are the key properties of N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 357.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 143499221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).