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

C16H16BNO5S — CID 171346801

IUPACN-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)B(O)OC2)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16BNO5S/c19-16(18-24(21,22)14-4-2-1-3-5-14)9-7-12-6-8-13-11-23-17(20)15(13)10-12/h1-6,8,10,20H,7,9,11H2,(H,18,19)
InChIKeyNQMXCXBGCYJWHU-UHFFFAOYSA-N
MW345.19 g/mol
LogP0.34
Rot. Bonds5

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

N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide (PubChem CID 171346801) has the molecular formula C16H16BNO5S and a molecular weight of 345.19 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
PubChem CID171346801
Molecular FormulaC16H16BNO5S
Molecular Weight345.19 g/mol
Exact Mass345.08
IUPAC NameN-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
SMILESO=C(CCc1ccc2c(c1)B(O)OC2)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16BNO5S/c19-16(18-24(21,22)14-4-2-1-3-5-14)9-7-12-6-8-13-11-23-17(20)15(13)10-12/h1-6,8,10,20H,7,9,11H2,(H,18,19)
InChIKeyNQMXCXBGCYJWHU-UHFFFAOYSA-N
XLogP0.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide?
The IUPAC name of N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide (CID 171346801) is N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide?
The canonical SMILES for N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide is O=C(CCc1ccc2c(c1)B(O)OC2)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide?
The InChIKey is NQMXCXBGCYJWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BNO5S/c19-16(18-24(21,22)14-4-2-1-3-5-14)9-7-12-6-8-13-11-23-17(20)15(13)10-12/h1-6,8,10,20H,7,9,11H2,(H,18,19).
What are the key properties of N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide?
N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide has a molecular weight of 345.19 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide is sourced from PubChem (CID 171346801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).