3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

C18H27N7O6S — CID 22942490

About 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 22942490) has the molecular formula C18H27N7O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
• PubChem CID: 22942490
• Molecular Formula: C18H27N7O6S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.17
• IUPAC Name: 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
• SMILES: CCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(Nc2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C18H27N7O6S/c1-2-32(30,31)20-6-8-25(9-11-27)18-23-16(19-7-10-26)22-17(24-18)21-14-5-3-4-13(12-14)15(28)29/h3-5,12,20,26-27H,2,6-11H2,1H3,(H,28,29)(H2,19,21,22,23,24)
• InChIKey: RNUOCDFWUKXZOZ-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 189.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?

The IUPAC name of 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 22942490) is 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.

What is the SMILES notation for 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?

The canonical SMILES for 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is CCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(Nc2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?

The InChIKey is RNUOCDFWUKXZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O6S/c1-2-32(30,31)20-6-8-25(9-11-27)18-23-16(19-7-10-26)22-17(24-18)21-14-5-3-4-13(12-14)15(28)29/h3-5,12,20,26-27H,2,6-11H2,1H3,(H,28,29)(H2,19,21,22,23,24).

What are the key properties of 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?

3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 469.52 g/mol, XLogP of -0.54, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 22942490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).