N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

C13H16BNO5S — CID 53324325

IUPACN-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)NS(=O)(=O)C1CC1
InChIInChI=1S/C13H16BNO5S/c16-12(15-21(18,19)11-5-6-11)7-4-9-2-1-3-10-8-20-14(17)13(9)10/h1-3,11,17H,4-8H2,(H,15,16)
InChIKeyUUFXRJJDJKPDFF-UHFFFAOYSA-N
MW309.15 g/mol
LogP-0.55
Rot. Bonds5

About N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide

N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (PubChem CID 53324325) has the molecular formula C13H16BNO5S and a molecular weight of 309.15 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
PubChem CID53324325
Molecular FormulaC13H16BNO5S
Molecular Weight309.15 g/mol
Exact Mass309.08
IUPAC NameN-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
SMILESO=C(CCc1cccc2c1B(O)OC2)NS(=O)(=O)C1CC1
InChIInChI=1S/C13H16BNO5S/c16-12(15-21(18,19)11-5-6-11)7-4-9-2-1-3-10-8-20-14(17)13(9)10/h1-3,11,17H,4-8H2,(H,15,16)
InChIKeyUUFXRJJDJKPDFF-UHFFFAOYSA-N
XLogP-0.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 5-0.55
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-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The IUPAC name of N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide (CID 53324325) is N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide.
What is the SMILES notation for N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The canonical SMILES for N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is O=C(CCc1cccc2c1B(O)OC2)NS(=O)(=O)C1CC1.
What is the InChIKey of N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
The InChIKey is UUFXRJJDJKPDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO5S/c16-12(15-21(18,19)11-5-6-11)7-4-9-2-1-3-10-8-20-14(17)13(9)10/h1-3,11,17H,4-8H2,(H,15,16).
What are the key properties of N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide?
N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide has a molecular weight of 309.15 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide is sourced from PubChem (CID 53324325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).