7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid

C22H20ClN5O8S3 — CID 142234891

About 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid

7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid (PubChem CID 142234891) has the molecular formula C22H20ClN5O8S3 and a molecular weight of 614.08 g/mol. Its IUPAC name is 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid
• PubChem CID: 142234891
• Molecular Formula: C22H20ClN5O8S3
• Molecular Weight: 614.08 g/mol
• Exact Mass: 613.02
• IUPAC Name: 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid
• SMILES: Cc1c(S(=O)(=O)O)cc2cc(Nc3nc(Cl)nc(Nc4ccc(SCCOS(=O)(=O)O)cc4)n3)ccc2c1O
• InChI: InChI=1S/C22H20ClN5O8S3/c1-12-18(38(30,31)32)11-13-10-15(4-7-17(13)19(12)29)25-22-27-20(23)26-21(28-22)24-14-2-5-16(6-3-14)37-9-8-36-39(33,34)35/h2-7,10-11,29H,8-9H2,1H3,(H,30,31,32)(H,33,34,35)(H2,24,25,26,27,28)
• InChIKey: KWGAPOYUGKKHIH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 200.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.08
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid?

The IUPAC name of 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid (CID 142234891) is 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid.

What is the SMILES notation for 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid?

The canonical SMILES for 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid is Cc1c(S(=O)(=O)O)cc2cc(Nc3nc(Cl)nc(Nc4ccc(SCCOS(=O)(=O)O)cc4)n3)ccc2c1O.

What is the InChIKey of 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid?

The InChIKey is KWGAPOYUGKKHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O8S3/c1-12-18(38(30,31)32)11-13-10-15(4-7-17(13)19(12)29)25-22-27-20(23)26-21(28-22)24-14-2-5-16(6-3-14)37-9-8-36-39(33,34)35/h2-7,10-11,29H,8-9H2,1H3,(H,30,31,32)(H,33,34,35)(H2,24,25,26,27,28).

What are the key properties of 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid?

7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid has a molecular weight of 614.08 g/mol, XLogP of 4.34, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 142234891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).