N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide

C17H14BNO4S — CID 70902084

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)B(O)OC2)c1cccc2ccccc12
InChIInChI=1S/C17H14BNO4S/c20-18-16-10-14(9-8-13(16)11-23-18)19-24(21,22)17-7-3-5-12-4-1-2-6-15(12)17/h1-10,19-20H,11H2
InChIKeyQNYSBMUNPPDDMM-UHFFFAOYSA-N
MW339.18 g/mol
LogP1.86
Rot. Bonds3

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide (PubChem CID 70902084) has the molecular formula C17H14BNO4S and a molecular weight of 339.18 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide
PubChem CID70902084
Molecular FormulaC17H14BNO4S
Molecular Weight339.18 g/mol
Exact Mass339.07
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)B(O)OC2)c1cccc2ccccc12
InChIInChI=1S/C17H14BNO4S/c20-18-16-10-14(9-8-13(16)11-23-18)19-24(21,22)17-7-3-5-12-4-1-2-6-15(12)17/h1-10,19-20H,11H2
InChIKeyQNYSBMUNPPDDMM-UHFFFAOYSA-N
XLogP1.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 51.86
H-Bond Donors ≤ 52
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 N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide (CID 70902084) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide is O=S(=O)(Nc1ccc2c(c1)B(O)OC2)c1cccc2ccccc12.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide?
The InChIKey is QNYSBMUNPPDDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BNO4S/c20-18-16-10-14(9-8-13(16)11-23-18)19-24(21,22)17-7-3-5-12-4-1-2-6-15(12)17/h1-10,19-20H,11H2.
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide has a molecular weight of 339.18 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)naphthalene-1-sulfonamide is sourced from PubChem (CID 70902084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).