3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide

C22H33N7O8S3 — CID 160818573

About 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide

3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide (PubChem CID 160818573) has the molecular formula C22H33N7O8S3 and a molecular weight of 619.75 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide.

Molecular Properties

• Compound Name: 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide
• PubChem CID: 160818573
• Molecular Formula: C22H33N7O8S3
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.16
• IUPAC Name: 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide
• SMILES: CC.CC.CN(C)c1nc(Nc2ccc(NS(C)(=O)=O)cc2)nc(Nc2cccc(S(=O)(=O)O)c2)n1.O=S(=O)=O
• InChI: InChI=1S/C18H21N7O5S2.2C2H6.O3S/c1-25(2)18-22-16(19-12-7-9-13(10-8-12)24-31(3,26)27)21-17(23-18)20-14-5-4-6-15(11-14)32(28,29)30;2*1-2;1-4(2)3/h4-11,24H,1-3H3,(H,28,29,30)(H2,19,20,21,22,23);2*1-2H3
• InChIKey: SFFSCCQDIDJQHG-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 217.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide?

The IUPAC name of 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide (CID 160818573) is 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide.

What is the SMILES notation for 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide?

The canonical SMILES for 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide is CC.CC.CN(C)c1nc(Nc2ccc(NS(C)(=O)=O)cc2)nc(Nc2cccc(S(=O)(=O)O)c2)n1.O=S(=O)=O.

What is the InChIKey of 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide?

The InChIKey is SFFSCCQDIDJQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O5S2.2C2H6.O3S/c1-25(2)18-22-16(19-12-7-9-13(10-8-12)24-31(3,26)27)21-17(23-18)20-14-5-4-6-15(11-14)32(28,29)30;2*1-2;1-4(2)3/h4-11,24H,1-3H3,(H,28,29,30)(H2,19,20,21,22,23);2*1-2H3;.

What are the key properties of 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide?

3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide has a molecular weight of 619.75 g/mol, XLogP of 3.09, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide is sourced from PubChem (CID 160818573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).