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

C19H21ClN6O9S3 — CID 59847223

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

2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 59847223) 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-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 59847223
• Molecular Formula: C19H21ClN6O9S3
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.02
• IUPAC Name: 2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: CCN(c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
• InChI: InChI=1S/C19H21ClN6O9S3/c1-2-26(13-4-6-14(7-5-13)36(27,28)10-9-35-38(32,33)34)19-24-17(20)23-18(25-19)22-12-3-8-16(15(21)11-12)37(29,30)31/h3-8,11H,2,9-10,21H2,1H3,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)
• InChIKey: MUKAYWATXVOXSJ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 232.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 59847223) is 2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

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

The canonical SMILES for 2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CCN(c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)c1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1.

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

The InChIKey is MUKAYWATXVOXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O9S3/c1-2-26(13-4-6-14(7-5-13)36(27,28)10-9-35-38(32,33)34)19-24-17(20)23-18(25-19)22-12-3-8-16(15(21)11-12)37(29,30)31/h3-8,11H,2,9-10,21H2,1H3,(H,29,30,31)(H,32,33,34)(H,22,23,24,25).

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

2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 609.06 g/mol, XLogP of 1.85, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 59847223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).