2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C19H21ClN6O9S3 — CID 59847348

About 2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 59847348) has the molecular formula C19H21ClN6O9S3 and a molecular weight of 609.06 g/mol. Its IUPAC name is 2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 59847348
• Molecular Formula: C19H21ClN6O9S3
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.02
• IUPAC Name: 2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: Nc1cc(Nc2nc(Cl)nc(N(CCS(=O)(=O)CCOSOOO)c3ccccc3)n2)ccc1S(=O)(=O)O
• InChI: InChI=1S/C19H21ClN6O9S3/c20-17-23-18(22-13-6-7-16(15(21)12-13)38(30,31)32)25-19(24-17)26(14-4-2-1-3-5-14)8-10-37(28,29)11-9-33-36-35-34-27/h1-7,12,27H,8-11,21H2,(H,30,31,32)(H,22,23,24,25)
• InChIKey: LYEMABLYZPNEOB-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 216.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 59847348) is 2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

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

The canonical SMILES for 2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Nc1cc(Nc2nc(Cl)nc(N(CCS(=O)(=O)CCOSOOO)c3ccccc3)n2)ccc1S(=O)(=O)O.

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

The InChIKey is LYEMABLYZPNEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O9S3/c20-17-23-18(22-13-6-7-16(15(21)12-13)38(30,31)32)25-19(24-17)26(14-4-2-1-3-5-14)8-10-37(28,29)11-9-33-36-35-34-27/h1-7,12,27H,8-11,21H2,(H,30,31,32)(H,22,23,24,25).

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

2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 609.06 g/mol, XLogP of 2.65, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 59847348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).