[3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid

C18H17BN2O5S2 — CID 52940005

IUPAC[3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid
SMILESO=C(NCc1ccc(S(=O)(=O)Nc2cccc(B(O)O)c2)s1)c1ccccc1
InChIInChI=1S/C18H17BN2O5S2/c22-18(13-5-2-1-3-6-13)20-12-16-9-10-17(27-16)28(25,26)21-15-8-4-7-14(11-15)19(23)24/h1-11,21,23-24H,12H2,(H,20,22)
InChIKeyWHHYUZHZDJKGHB-UHFFFAOYSA-N
MW416.29 g/mol
LogP1.16
Rot. Bonds7

About [3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid

[3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid (PubChem CID 52940005) has the molecular formula C18H17BN2O5S2 and a molecular weight of 416.29 g/mol. Its IUPAC name is [3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid
PubChem CID52940005
Molecular FormulaC18H17BN2O5S2
Molecular Weight416.29 g/mol
Exact Mass416.07
IUPAC Name[3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid
SMILESO=C(NCc1ccc(S(=O)(=O)Nc2cccc(B(O)O)c2)s1)c1ccccc1
InChIInChI=1S/C18H17BN2O5S2/c22-18(13-5-2-1-3-6-13)20-12-16-9-10-17(27-16)28(25,26)21-15-8-4-7-14(11-15)19(23)24/h1-11,21,23-24H,12H2,(H,20,22)
InChIKeyWHHYUZHZDJKGHB-UHFFFAOYSA-N
XLogP1.16
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 51.16
H-Bond Donors ≤ 54
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-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The IUPAC name of [3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid (CID 52940005) is [3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The canonical SMILES for [3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid is O=C(NCc1ccc(S(=O)(=O)Nc2cccc(B(O)O)c2)s1)c1ccccc1.
What is the InChIKey of [3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The InChIKey is WHHYUZHZDJKGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN2O5S2/c22-18(13-5-2-1-3-6-13)20-12-16-9-10-17(27-16)28(25,26)21-15-8-4-7-14(11-15)19(23)24/h1-11,21,23-24H,12H2,(H,20,22).
What are the key properties of [3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
[3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid has a molecular weight of 416.29 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid is sourced from PubChem (CID 52940005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).