[3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid

C12H12BNO5S2 — CID 52940001

IUPAC[3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid
SMILESCC(=O)c1sccc1S(=O)(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C12H12BNO5S2/c1-8(15)12-11(5-6-20-12)21(18,19)14-10-4-2-3-9(7-10)13(16)17/h2-7,14,16-17H,1H3
InChIKeyPTEJZZHGLWLCPC-UHFFFAOYSA-N
MW325.18 g/mol
LogP0.43
Rot. Bonds5

About [3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid

[3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid (PubChem CID 52940001) has the molecular formula C12H12BNO5S2 and a molecular weight of 325.18 g/mol. Its IUPAC name is [3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid
PubChem CID52940001
Molecular FormulaC12H12BNO5S2
Molecular Weight325.18 g/mol
Exact Mass325.02
IUPAC Name[3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid
SMILESCC(=O)c1sccc1S(=O)(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C12H12BNO5S2/c1-8(15)12-11(5-6-20-12)21(18,19)14-10-4-2-3-9(7-10)13(16)17/h2-7,14,16-17H,1H3
InChIKeyPTEJZZHGLWLCPC-UHFFFAOYSA-N
XLogP0.43
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid?
The IUPAC name of [3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid (CID 52940001) is [3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid?
The canonical SMILES for [3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid is CC(=O)c1sccc1S(=O)(=O)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid?
The InChIKey is PTEJZZHGLWLCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BNO5S2/c1-8(15)12-11(5-6-20-12)21(18,19)14-10-4-2-3-9(7-10)13(16)17/h2-7,14,16-17H,1H3.
What are the key properties of [3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid?
[3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid has a molecular weight of 325.18 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-acetylthiophen-3-yl)sulfonylamino]phenyl]boronic acid is sourced from PubChem (CID 52940001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).