5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid

C23H23NO4S2 — CID 122622713

IUPAC5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C23H23NO4S2/c25-23(26)21-17-20(29-15-13-18-7-3-1-4-8-18)11-12-22(21)24-30(27,28)16-14-19-9-5-2-6-10-19/h1-12,17,24H,13-16H2,(H,25,26)
InChIKeyVQZWQYMHZNOULD-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.70
Rot. Bonds10

About 5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid

5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid (PubChem CID 122622713) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is 5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid
PubChem CID122622713
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Name5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C23H23NO4S2/c25-23(26)21-17-20(29-15-13-18-7-3-1-4-8-18)11-12-22(21)24-30(27,28)16-14-19-9-5-2-6-10-19/h1-12,17,24H,13-16H2,(H,25,26)
InChIKeyVQZWQYMHZNOULD-UHFFFAOYSA-N
XLogP4.70
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid?
The IUPAC name of 5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid (CID 122622713) is 5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid?
The canonical SMILES for 5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)CCc1ccccc1.
What is the InChIKey of 5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid?
The InChIKey is VQZWQYMHZNOULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S2/c25-23(26)21-17-20(29-15-13-18-7-3-1-4-8-18)11-12-22(21)24-30(27,28)16-14-19-9-5-2-6-10-19/h1-12,17,24H,13-16H2,(H,25,26).
What are the key properties of 5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid?
5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid has a molecular weight of 441.57 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethylsulfanyl)-2-(2-phenylethylsulfonylamino)benzoic acid is sourced from PubChem (CID 122622713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).