[3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid

C16H14BNO6S3 — CID 1475

IUPAC[3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid
SMILESO=S(=O)(Nc1cccc(B(O)O)c1)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H
InChIKeyYZOKHYPIQNIFRQ-UHFFFAOYSA-N
MW423.30 g/mol
LogP1.06
Rot. Bonds6

About [3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid

[3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid (PubChem CID 1475) has the molecular formula C16H14BNO6S3 and a molecular weight of 423.30 g/mol. Its IUPAC name is [3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid
PubChem CID1475
Molecular FormulaC16H14BNO6S3
Molecular Weight423.30 g/mol
Exact Mass423.01
IUPAC Name[3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid
SMILESO=S(=O)(Nc1cccc(B(O)O)c1)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H
InChIKeyYZOKHYPIQNIFRQ-UHFFFAOYSA-N
XLogP1.06
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The IUPAC name of [3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid (CID 1475) is [3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The canonical SMILES for [3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid is O=S(=O)(Nc1cccc(B(O)O)c1)c1cc(S(=O)(=O)c2ccccc2)cs1.
What is the InChIKey of [3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
The InChIKey is YZOKHYPIQNIFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H.
What are the key properties of [3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid?
[3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid has a molecular weight of 423.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid is sourced from PubChem (CID 1475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).