1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole

C10H15BN2O5S — CID 123491470

IUPAC1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole
SMILESNS(=O)(=O)NC(O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C10H15BN2O5S/c12-19(16,17)13-9(14)5-4-7-2-1-3-8-6-18-11(15)10(7)8/h1-3,9,13-15H,4-6H2,(H2,12,16,17)
InChIKeyADVJCDDEZLTBJI-UHFFFAOYSA-N
MW286.12 g/mol
LogP-2.05
Rot. Bonds5

About 1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole

1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole (PubChem CID 123491470) has the molecular formula C10H15BN2O5S and a molecular weight of 286.12 g/mol. Its IUPAC name is 1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole
PubChem CID123491470
Molecular FormulaC10H15BN2O5S
Molecular Weight286.12 g/mol
Exact Mass286.08
IUPAC Name1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole
SMILESNS(=O)(=O)NC(O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C10H15BN2O5S/c12-19(16,17)13-9(14)5-4-7-2-1-3-8-6-18-11(15)10(7)8/h1-3,9,13-15H,4-6H2,(H2,12,16,17)
InChIKeyADVJCDDEZLTBJI-UHFFFAOYSA-N
XLogP-2.05
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole (CID 123491470) is 1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole is NS(=O)(=O)NC(O)CCc1cccc2c1B(O)OC2.
What is the InChIKey of 1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole?
The InChIKey is ADVJCDDEZLTBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BN2O5S/c12-19(16,17)13-9(14)5-4-7-2-1-3-8-6-18-11(15)10(7)8/h1-3,9,13-15H,4-6H2,(H2,12,16,17).
What are the key properties of 1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole?
1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole has a molecular weight of 286.12 g/mol, XLogP of -2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-[3-hydroxy-3-(sulfamoylamino)propyl]-3H-2,1-benzoxaborole is sourced from PubChem (CID 123491470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).