3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid

C14H21N7O11S4 — CID 59664372

About 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid

3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid (PubChem CID 59664372) has the molecular formula C14H21N7O11S4 and a molecular weight of 591.63 g/mol. Its IUPAC name is 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid
• PubChem CID: 59664372
• Molecular Formula: C14H21N7O11S4
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.02
• IUPAC Name: 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid
• SMILES: CS(=O)(=O)NCCNc1nc(NCCS(=O)(=O)O)nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)O)n1
• InChI: InChI=1S/C14H21N7O11S4/c1-34(24,25)17-5-4-15-12-19-13(16-6-7-35(26,27)28)21-14(20-12)18-10-8-9(36(29,30)31)2-3-11(10)32-33(22)23/h2-3,8,17H,4-7H2,1H3,(H,22,23)(H,26,27,28)(H,29,30,31)(H3,15,16,18,19,20,21)
• InChIKey: AVVSDZJHONGRHZ-UHFFFAOYSA-N
• XLogP: -1.36
• TPSA: 276.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?

The IUPAC name of 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid (CID 59664372) is 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid.

What is the SMILES notation for 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?

The canonical SMILES for 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid is CS(=O)(=O)NCCNc1nc(NCCS(=O)(=O)O)nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)O)n1.

What is the InChIKey of 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?

The InChIKey is AVVSDZJHONGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O11S4/c1-34(24,25)17-5-4-15-12-19-13(16-6-7-35(26,27)28)21-14(20-12)18-10-8-9(36(29,30)31)2-3-11(10)32-33(22)23/h2-3,8,17H,4-7H2,1H3,(H,22,23)(H,26,27,28)(H,29,30,31)(H3,15,16,18,19,20,21).

What are the key properties of 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?

3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid has a molecular weight of 591.63 g/mol, XLogP of -1.36, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(methanesulfonamido)ethylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid is sourced from PubChem (CID 59664372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).