tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate

C18H28BNO6S — CID 20769580

IUPACtert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H28BNO6S/c1-16(2,3)24-15(21)12-20-27(22,23)14-10-8-13(9-11-14)19-25-17(4,5)18(6,7)26-19/h8-11,20H,12H2,1-7H3
InChIKeyMNDIQGVQLYPXNM-UHFFFAOYSA-N
MW397.30 g/mol
LogP1.61
Rot. Bonds5

About tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate

tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate (PubChem CID 20769580) has the molecular formula C18H28BNO6S and a molecular weight of 397.30 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
PubChem CID20769580
Molecular FormulaC18H28BNO6S
Molecular Weight397.30 g/mol
Exact Mass397.17
IUPAC Nametert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H28BNO6S/c1-16(2,3)24-15(21)12-20-27(22,23)14-10-8-13(9-11-14)19-25-17(4,5)18(6,7)26-19/h8-11,20H,12H2,1-7H3
InChIKeyMNDIQGVQLYPXNM-UHFFFAOYSA-N
XLogP1.61
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387
tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate
CID 22456229
N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 143499221
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
CID 59354128
methyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]butanoate
CID 68710239
4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide
CID 58696166
tert-butyl 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]acetate
CID 140881958
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 67296391
CID 159025030
CID 159025030
tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]carbamate
CID 23134618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate (CID 20769580) is tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate is CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate?
The InChIKey is MNDIQGVQLYPXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO6S/c1-16(2,3)24-15(21)12-20-27(22,23)14-10-8-13(9-11-14)19-25-17(4,5)18(6,7)26-19/h8-11,20H,12H2,1-7H3.
What are the key properties of tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate?
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate has a molecular weight of 397.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 20769580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).