4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid

C18H18ClN5O8S3 — CID 59858630

About 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid

4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid (PubChem CID 59858630) has the molecular formula C18H18ClN5O8S3 and a molecular weight of 564.02 g/mol. Its IUPAC name is 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
• PubChem CID: 59858630
• Molecular Formula: C18H18ClN5O8S3
• Molecular Weight: 564.02 g/mol
• Exact Mass: 563.00
• IUPAC Name: 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
• SMILES: Cc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCSOOO)cc3)n2)ccc1S(=O)(=O)O
• InChI: InChI=1S/C18H18ClN5O8S3/c1-11-10-13(4-7-15(11)35(28,29)30)21-18-23-16(19)22-17(24-18)20-12-2-5-14(6-3-12)34(26,27)9-8-33-32-31-25/h2-7,10,25H,8-9H2,1H3,(H,28,29,30)(H2,20,21,22,23,24)
• InChIKey: PLHXOOMMNVJTIM-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 189.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.02
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?

The IUPAC name of 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid (CID 59858630) is 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid.

What is the SMILES notation for 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?

The canonical SMILES for 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid is Cc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)CCSOOO)cc3)n2)ccc1S(=O)(=O)O.

What is the InChIKey of 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?

The InChIKey is PLHXOOMMNVJTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O8S3/c1-11-10-13(4-7-15(11)35(28,29)30)21-18-23-16(19)22-17(24-18)20-12-2-5-14(6-3-12)34(26,27)9-8-33-32-31-25/h2-7,10,25H,8-9H2,1H3,(H,28,29,30)(H2,20,21,22,23,24).

What are the key properties of 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?

4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid has a molecular weight of 564.02 g/mol, XLogP of 3.41, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 59858630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).