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

C13H16BNO5S — CID 171345515

IUPACN-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
SMILESCC(C(=O)NS(=O)(=O)C1CC1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C13H16BNO5S/c1-8(13(16)15-21(18,19)11-4-5-11)9-2-3-10-7-20-14(17)12(10)6-9/h2-3,6,8,11,17H,4-5,7H2,1H3,(H,15,16)
InChIKeyZQTAMVSWBOZOPP-UHFFFAOYSA-N
MW309.15 g/mol
LogP-0.38
Rot. Bonds4

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

N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide (PubChem CID 171345515) has the molecular formula C13H16BNO5S and a molecular weight of 309.15 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
PubChem CID171345515
Molecular FormulaC13H16BNO5S
Molecular Weight309.15 g/mol
Exact Mass309.08
IUPAC NameN-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
SMILESCC(C(=O)NS(=O)(=O)C1CC1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C13H16BNO5S/c1-8(13(16)15-21(18,19)11-4-5-11)9-2-3-10-7-20-14(17)12(10)6-9/h2-3,6,8,11,17H,4-5,7H2,1H3,(H,15,16)
InChIKeyZQTAMVSWBOZOPP-UHFFFAOYSA-N
XLogP-0.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 5-0.38
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)propanamide?
The IUPAC name of N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide (CID 171345515) is N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide.
What is the SMILES notation for N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide?
The canonical SMILES for N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide is CC(C(=O)NS(=O)(=O)C1CC1)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide?
The InChIKey is ZQTAMVSWBOZOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO5S/c1-8(13(16)15-21(18,19)11-4-5-11)9-2-3-10-7-20-14(17)12(10)6-9/h2-3,6,8,11,17H,4-5,7H2,1H3,(H,15,16).
What are the key properties of N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide?
N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide has a molecular weight of 309.15 g/mol, XLogP of -0.38, 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)propanamide is sourced from PubChem (CID 171345515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).