2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid

C14H18ClN5O7S2 — CID 58708512

About 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid

2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 58708512) has the molecular formula C14H18ClN5O7S2 and a molecular weight of 467.91 g/mol. Its IUPAC name is 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 58708512
• Molecular Formula: C14H18ClN5O7S2
• Molecular Weight: 467.91 g/mol
• Exact Mass: 467.03
• IUPAC Name: 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: CCN(CCO)c1nc(Cl)nc(Nc2cc(C)c(SOOO)cc2S(=O)(=O)O)n1
• InChI: InChI=1S/C14H18ClN5O7S2/c1-3-20(4-5-21)14-18-12(15)17-13(19-14)16-9-6-8(2)10(28-27-26-22)7-11(9)29(23,24)25/h6-7,21-22H,3-5H2,1-2H3,(H,23,24,25)(H,16,17,18,19)
• InChIKey: GBXGWEBPTAVKIK-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 167.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.91
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid (CID 58708512) is 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid.

What is the SMILES notation for 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The canonical SMILES for 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid is CCN(CCO)c1nc(Cl)nc(Nc2cc(C)c(SOOO)cc2S(=O)(=O)O)n1.

What is the InChIKey of 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The InChIKey is GBXGWEBPTAVKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O7S2/c1-3-20(4-5-21)14-18-12(15)17-13(19-14)16-9-6-8(2)10(28-27-26-22)7-11(9)29(23,24)25/h6-7,21-22H,3-5H2,1-2H3,(H,23,24,25)(H,16,17,18,19).

What are the key properties of 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid?

2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 467.91 g/mol, XLogP of 2.07, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-6-[ethyl(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-4-methyl-5-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 58708512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).