5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid

C19H17NO4S3 — CID 122622922

IUPAC5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C19H17NO4S3/c21-19(22)16-13-15(25-12-10-14-5-2-1-3-6-14)8-9-17(16)20-27(23,24)18-7-4-11-26-18/h1-9,11,13,20H,10,12H2,(H,21,22)
InChIKeyFQOYUYHOZUKJQY-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.58
Rot. Bonds8

About 5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid

5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid (PubChem CID 122622922) has the molecular formula C19H17NO4S3 and a molecular weight of 419.55 g/mol. Its IUPAC name is 5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid
PubChem CID122622922
Molecular FormulaC19H17NO4S3
Molecular Weight419.55 g/mol
Exact Mass419.03
IUPAC Name5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C19H17NO4S3/c21-19(22)16-13-15(25-12-10-14-5-2-1-3-6-14)8-9-17(16)20-27(23,24)18-7-4-11-26-18/h1-9,11,13,20H,10,12H2,(H,21,22)
InChIKeyFQOYUYHOZUKJQY-UHFFFAOYSA-N
XLogP4.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid (CID 122622922) is 5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of 5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid?
The InChIKey is FQOYUYHOZUKJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S3/c21-19(22)16-13-15(25-12-10-14-5-2-1-3-6-14)8-9-17(16)20-27(23,24)18-7-4-11-26-18/h1-9,11,13,20H,10,12H2,(H,21,22).
What are the key properties of 5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid?
5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid has a molecular weight of 419.55 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethylsulfanyl)-2-(thiophen-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 122622922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).