2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid

C16H21N7O12S3 — CID 58925111

About 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid

2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 58925111) has the molecular formula C16H21N7O12S3 and a molecular weight of 599.58 g/mol. Its IUPAC name is 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid
• PubChem CID: 58925111
• Molecular Formula: C16H21N7O12S3
• Molecular Weight: 599.58 g/mol
• Exact Mass: 599.04
• IUPAC Name: 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid
• SMILES: C=C(OO)N(CC(=O)O)c1nc(NCCNS(C)(=O)=O)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1
• InChI: InChI=1S/C16H21N7O12S3/c1-9(33-26)23(8-13(24)25)16-21-14(17-5-6-18-37(2,28)29)20-15(22-16)19-11-7-10(38(30,31)32)3-4-12(11)36-35-34-27/h3-4,7,18,26-27H,1,5-6,8H2,2H3,(H,24,25)(H,30,31,32)(H2,17,19,20,21,22)
• InChIKey: DMFUTSKMEGQHIN-UHFFFAOYSA-N
• XLogP: 0.10
• TPSA: 271.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid?

The IUPAC name of 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid (CID 58925111) is 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid?

The canonical SMILES for 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid is C=C(OO)N(CC(=O)O)c1nc(NCCNS(C)(=O)=O)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1.

What is the InChIKey of 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid?

The InChIKey is DMFUTSKMEGQHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O12S3/c1-9(33-26)23(8-13(24)25)16-21-14(17-5-6-18-37(2,28)29)20-15(22-16)19-11-7-10(38(30,31)32)3-4-12(11)36-35-34-27/h3-4,7,18,26-27H,1,5-6,8H2,2H3,(H,24,25)(H,30,31,32)(H2,17,19,20,21,22).

What are the key properties of 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid?

2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 599.58 g/mol, XLogP of 0.10, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 58925111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).