N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide

C15H14BNO6S — CID 171357154

IUPACN-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide
SMILESCOc1cc2c(cc1C(=O)NS(=O)(=O)c1ccccc1)B(O)OC2
InChIInChI=1S/C15H14BNO6S/c1-22-14-7-10-9-23-16(19)13(10)8-12(14)15(18)17-24(20,21)11-5-3-2-4-6-11/h2-8,19H,9H2,1H3,(H,17,18)
InChIKeyJSBQYCWLKPPZSY-UHFFFAOYSA-N
MW347.16 g/mol
LogP0.03
Rot. Bonds4

About N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide

N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 171357154) has the molecular formula C15H14BNO6S and a molecular weight of 347.16 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID171357154
Molecular FormulaC15H14BNO6S
Molecular Weight347.16 g/mol
Exact Mass347.06
IUPAC NameN-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide
SMILESCOc1cc2c(cc1C(=O)NS(=O)(=O)c1ccccc1)B(O)OC2
InChIInChI=1S/C15H14BNO6S/c1-22-14-7-10-9-23-16(19)13(10)8-12(14)15(18)17-24(20,21)11-5-3-2-4-6-11/h2-8,19H,9H2,1H3,(H,17,18)
InChIKeyJSBQYCWLKPPZSY-UHFFFAOYSA-N
XLogP0.03
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 50.03
H-Bond Donors ≤ 52
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 N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide (CID 171357154) is N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide is COc1cc2c(cc1C(=O)NS(=O)(=O)c1ccccc1)B(O)OC2.
What is the InChIKey of N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is JSBQYCWLKPPZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO6S/c1-22-14-7-10-9-23-16(19)13(10)8-12(14)15(18)17-24(20,21)11-5-3-2-4-6-11/h2-8,19H,9H2,1H3,(H,17,18).
What are the key properties of N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide?
N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 347.16 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-hydroxy-5-methoxy-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 171357154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).