[3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid

C18H16BClN2O5S2 — CID 52940004

IUPAC[3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid
SMILESO=C(NCc1ccc(S(=O)(=O)Nc2cccc(B(O)O)c2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16BClN2O5S2/c20-14-6-4-12(5-7-14)18(23)21-11-16-8-9-17(28-16)29(26,27)22-15-3-1-2-13(10-15)19(24)25/h1-10,22,24-25H,11H2,(H,21,23)
InChIKeyVZCYKNKTQUEGTL-UHFFFAOYSA-N
MW450.73 g/mol
LogP1.81
Rot. Bonds7

About [3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid

[3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid (PubChem CID 52940004) has the molecular formula C18H16BClN2O5S2 and a molecular weight of 450.73 g/mol. Its IUPAC name is [3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid
PubChem CID52940004
Molecular FormulaC18H16BClN2O5S2
Molecular Weight450.73 g/mol
Exact Mass450.03
IUPAC Name[3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid
SMILESO=C(NCc1ccc(S(=O)(=O)Nc2cccc(B(O)O)c2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16BClN2O5S2/c20-14-6-4-12(5-7-14)18(23)21-11-16-8-9-17(28-16)29(26,27)22-15-3-1-2-13(10-15)19(24)25/h1-10,22,24-25H,11H2,(H,21,23)
InChIKeyVZCYKNKTQUEGTL-UHFFFAOYSA-N
XLogP1.81
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.73
LogP ≤ 51.81
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-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The IUPAC name of [3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid (CID 52940004) is [3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The canonical SMILES for [3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid is O=C(NCc1ccc(S(=O)(=O)Nc2cccc(B(O)O)c2)s1)c1ccc(Cl)cc1.
What is the InChIKey of [3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The InChIKey is VZCYKNKTQUEGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BClN2O5S2/c20-14-6-4-12(5-7-14)18(23)21-11-16-8-9-17(28-16)29(26,27)22-15-3-1-2-13(10-15)19(24)25/h1-10,22,24-25H,11H2,(H,21,23).
What are the key properties of [3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
[3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid has a molecular weight of 450.73 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[[(4-chlorobenzoyl)amino]methyl]thiophen-2-yl]sulfonylamino]phenyl]boronic acid is sourced from PubChem (CID 52940004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).