N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide

C12H14BNO5S — CID 171357234

IUPACN-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)NS(=O)(=O)C1CC1
InChIInChI=1S/C12H14BNO5S/c15-12(14-20(17,18)10-3-4-10)6-8-1-2-9-7-19-13(16)11(9)5-8/h1-2,5,10,16H,3-4,6-7H2,(H,14,15)
InChIKeyBERDUZYBNBWGDG-UHFFFAOYSA-N
MW295.12 g/mol
LogP-0.94
Rot. Bonds4

About N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide

N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide (PubChem CID 171357234) has the molecular formula C12H14BNO5S and a molecular weight of 295.12 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
PubChem CID171357234
Molecular FormulaC12H14BNO5S
Molecular Weight295.12 g/mol
Exact Mass295.07
IUPAC NameN-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)NS(=O)(=O)C1CC1
InChIInChI=1S/C12H14BNO5S/c15-12(14-20(17,18)10-3-4-10)6-8-1-2-9-7-19-13(16)11(9)5-8/h1-2,5,10,16H,3-4,6-7H2,(H,14,15)
InChIKeyBERDUZYBNBWGDG-UHFFFAOYSA-N
XLogP-0.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
The IUPAC name of N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide (CID 171357234) is N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide.
What is the SMILES notation for N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
The canonical SMILES for N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide is O=C(Cc1ccc2c(c1)B(O)OC2)NS(=O)(=O)C1CC1.
What is the InChIKey of N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
The InChIKey is BERDUZYBNBWGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO5S/c15-12(14-20(17,18)10-3-4-10)6-8-1-2-9-7-19-13(16)11(9)5-8/h1-2,5,10,16H,3-4,6-7H2,(H,14,15).
What are the key properties of N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide?
N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide has a molecular weight of 295.12 g/mol, XLogP of -0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide is sourced from PubChem (CID 171357234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).