N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide

C14H12BNO5S — CID 171347957

IUPACN-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc2c(c1)B(O)OC2)c1ccccc1
InChIInChI=1S/C14H12BNO5S/c17-14(10-4-2-1-3-5-10)16-22(19,20)12-7-6-11-9-21-15(18)13(11)8-12/h1-8,18H,9H2,(H,16,17)
InChIKeyOECCLITWGLEFFD-UHFFFAOYSA-N
MW317.13 g/mol
LogP0.02
Rot. Bonds3

About N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide

N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide (PubChem CID 171347957) has the molecular formula C14H12BNO5S and a molecular weight of 317.13 g/mol. Its IUPAC name is N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide.

Molecular Properties

Compound NameN-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide
PubChem CID171347957
Molecular FormulaC14H12BNO5S
Molecular Weight317.13 g/mol
Exact Mass317.05
IUPAC NameN-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc2c(c1)B(O)OC2)c1ccccc1
InChIInChI=1S/C14H12BNO5S/c17-14(10-4-2-1-3-5-10)16-22(19,20)12-7-6-11-9-21-15(18)13(11)8-12/h1-8,18H,9H2,(H,16,17)
InChIKeyOECCLITWGLEFFD-UHFFFAOYSA-N
XLogP0.02
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 54580236
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171350170
N-[7-(benzoylsulfamoyl)-9-oxofluoren-2-yl]sulfonylbenzamide
CID 2294379
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-phenylpropanamide
CID 67346877
N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171357234
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2,6-dimethoxybenzamide
CID 68567912
4-N-(benzenesulfonyl)-1-N-methylbenzene-1,4-dicarboxamide
CID 90126567
4-amino-N-(benzenesulfonyl)benzamide
CID 12876556
N-(benzenesulfonyl)-4-chlorobenzamide
CID 2355220
4-phenoxy-N-(4-phenylphenyl)sulfonylbenzamide
CID 53473228

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide?
The IUPAC name of N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide (CID 171347957) is N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide.
What is the SMILES notation for N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide?
The canonical SMILES for N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide is O=C(NS(=O)(=O)c1ccc2c(c1)B(O)OC2)c1ccccc1.
What is the InChIKey of N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide?
The InChIKey is OECCLITWGLEFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO5S/c17-14(10-4-2-1-3-5-10)16-22(19,20)12-7-6-11-9-21-15(18)13(11)8-12/h1-8,18H,9H2,(H,16,17).
What are the key properties of N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide?
N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide has a molecular weight of 317.13 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfonyl]benzamide is sourced from PubChem (CID 171347957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).