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

C15H24BNO4S — CID 155822814

IUPAC3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C15H24BNO4S/c1-10(2)11-7-12(9-13(8-11)22(17,18)19)16-20-14(3,4)15(5,6)21-16/h7-10H,1-6H3,(H2,17,18,19)
InChIKeyAHIIDXLVTGIDSS-UHFFFAOYSA-N
MW325.24 g/mol
LogP1.76
Rot. Bonds3

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

3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 155822814) has the molecular formula C15H24BNO4S and a molecular weight of 325.24 g/mol. Its IUPAC name is 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID155822814
Molecular FormulaC15H24BNO4S
Molecular Weight325.24 g/mol
Exact Mass325.15
IUPAC Name3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C15H24BNO4S/c1-10(2)11-7-12(9-13(8-11)22(17,18)19)16-20-14(3,4)15(5,6)21-16/h7-10H,1-6H3,(H2,17,18,19)
InChIKeyAHIIDXLVTGIDSS-UHFFFAOYSA-N
XLogP1.76
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 155822814) is 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is AHIIDXLVTGIDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO4S/c1-10(2)11-7-12(9-13(8-11)22(17,18)19)16-20-14(3,4)15(5,6)21-16/h7-10H,1-6H3,(H2,17,18,19).
What are the key properties of 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 325.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 155822814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).