2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid

C27H28ClN11O16S5 — CID 21028751

About 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid

2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 21028751) has the molecular formula C27H28ClN11O16S5 and a molecular weight of 958.37 g/mol. Its IUPAC name is 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 21028751
• Molecular Formula: C27H28ClN11O16S5
• Molecular Weight: 958.37 g/mol
• Exact Mass: 957.00
• IUPAC Name: 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
• SMILES: Nc1c(/N=N/c2ccc(S(=O)(=O)CCOSOOO)cc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1cc(Nc2nc(Cl)nc(N3CCOCC3)n2)ccc1SOOO
• InChI: InChI=1S/C27H28ClN11O16S5/c28-25-32-26(34-27(33-25)39-5-7-50-8-6-39)31-14-1-4-19(56-54-52-40)17(11-14)36-38-24-22(29)18(13-21(23(24)30)60(47,48)49)37-35-16-3-2-15(12-20(16)59(44,45)46)58(42,43)10-9-51-57-55-53-41/h1-4,11-13,40-41H,5-10,29-30H2,(H,44,45,46)(H,47,48,49)(H,31,32,33,34)/b37-35+,38-36+
• InChIKey: HGPDAXFNAWGOAO-ATXIYDNESA-N
• XLogP: 4.80
• TPSA: 394.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.37
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid (CID 21028751) is 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid is Nc1c(/N=N/c2ccc(S(=O)(=O)CCOSOOO)cc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1cc(Nc2nc(Cl)nc(N3CCOCC3)n2)ccc1SOOO.

What is the InChIKey of 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is HGPDAXFNAWGOAO-ATXIYDNESA-N. The full InChI is InChI=1S/C27H28ClN11O16S5/c28-25-32-26(34-27(33-25)39-5-7-50-8-6-39)31-14-1-4-19(56-54-52-40)17(11-14)36-38-24-22(29)18(13-21(23(24)30)60(47,48)49)37-35-16-3-2-15(12-20(16)59(44,45)46)58(42,43)10-9-51-57-55-53-41/h1-4,11-13,40-41H,5-10,29-30H2,(H,44,45,46)(H,47,48,49)(H,31,32,33,34)/b37-35+,38-36+.

What are the key properties of 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid?

2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 958.37 g/mol, XLogP of 4.80, 19 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 21028751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).