4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid

C₂₁H₁₈N₂O₅S₂ — CID 22781476

About 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid

4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid (PubChem CID 22781476) has the molecular formula C₂₁H₁₈N₂O₅S₂ and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid
• PubChem CID: 22781476
• Molecular Formula: C₂₁H₁₈N₂O₅S₂
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.07
• IUPAC Name: 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid
• SMILES: O=C(CSc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C21H18N2O5S2/c24-20(22-16-8-6-15(7-9-16)21(25)26)14-29-18-12-10-17(11-13-18)23-30(27,28)19-4-2-1-3-5-19/h1-13,23H,14H2,(H,22,24)(H,25,26)
• InChIKey: RPUPVOOPQYXREY-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid (CID 22781476) is 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid?

The InChIKey is RPUPVOOPQYXREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c24-20(22-16-8-6-15(7-9-16)21(25)26)14-29-18-12-10-17(11-13-18)23-30(27,28)19-4-2-1-3-5-19/h1-13,23H,14H2,(H,22,24)(H,25,26).

What are the key properties of 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid?

4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(benzenesulfonamido)phenyl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 22781476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22781476 — identifiers, structure, computed properties (public domain)

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