3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide

C15H13BN2O5S — CID 67984541

IUPAC3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc3ocnc23)c1B1OCCO1
InChIInChI=1S/C15H13BN2O5S/c17-24(19,20)13-6-2-3-10(14(13)16-22-7-8-23-16)11-4-1-5-12-15(11)18-9-21-12/h1-6,9H,7-8H2,(H2,17,19,20)
InChIKeyVVQOJPHMDCIUCU-UHFFFAOYSA-N
MW344.16 g/mol
LogP0.88
Rot. Bonds3

About 3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide

3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide (PubChem CID 67984541) has the molecular formula C15H13BN2O5S and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide
PubChem CID67984541
Molecular FormulaC15H13BN2O5S
Molecular Weight344.16 g/mol
Exact Mass344.06
IUPAC Name3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc3ocnc23)c1B1OCCO1
InChIInChI=1S/C15H13BN2O5S/c17-24(19,20)13-6-2-3-10(14(13)16-22-7-8-23-16)11-4-1-5-12-15(11)18-9-21-12/h1-6,9H,7-8H2,(H2,17,19,20)
InChIKeyVVQOJPHMDCIUCU-UHFFFAOYSA-N
XLogP0.88
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide (CID 67984541) is 3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cccc3ocnc23)c1B1OCCO1.
What is the InChIKey of 3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
The InChIKey is VVQOJPHMDCIUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BN2O5S/c17-24(19,20)13-6-2-3-10(14(13)16-22-7-8-23-16)11-4-1-5-12-15(11)18-9-21-12/h1-6,9H,7-8H2,(H2,17,19,20).
What are the key properties of 3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide?
3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide has a molecular weight of 344.16 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-4-yl)-2-(1,3,2-dioxaborolan-2-yl)benzenesulfonamide is sourced from PubChem (CID 67984541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).