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

C21H19NO4S2 — CID 122622800

IUPAC2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19NO4S2/c23-21(24)19-15-17(27-14-13-16-7-3-1-4-8-16)11-12-20(19)22-28(25,26)18-9-5-2-6-10-18/h1-12,15,22H,13-14H2,(H,23,24)
InChIKeyXJNPROORRVATHD-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.52
Rot. Bonds8

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

2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid (PubChem CID 122622800) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid
PubChem CID122622800
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19NO4S2/c23-21(24)19-15-17(27-14-13-16-7-3-1-4-8-16)11-12-20(19)22-28(25,26)18-9-5-2-6-10-18/h1-12,15,22H,13-14H2,(H,23,24)
InChIKeyXJNPROORRVATHD-UHFFFAOYSA-N
XLogP4.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid?
The IUPAC name of 2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid (CID 122622800) is 2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid is O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid?
The InChIKey is XJNPROORRVATHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c23-21(24)19-15-17(27-14-13-16-7-3-1-4-8-16)11-12-20(19)22-28(25,26)18-9-5-2-6-10-18/h1-12,15,22H,13-14H2,(H,23,24).
What are the key properties of 2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid?
2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid has a molecular weight of 413.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-5-(2-phenylethylsulfanyl)benzoic acid is sourced from PubChem (CID 122622800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).