2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol

C27H23FN8O3S3 — CID 136633493

About 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol

2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol (PubChem CID 136633493) has the molecular formula C27H23FN8O3S3 and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol
• PubChem CID: 136633493
• Molecular Formula: C27H23FN8O3S3
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.10
• IUPAC Name: 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol
• SMILES: Nc1ccc2ccc(S)cc2c1/N=N/c1cc(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)CCO)cc3)n2)ccc1S
• InChI: InChI=1S/C27H23FN8O3S3/c28-25-32-26(30-16-3-7-19(8-4-16)42(38,39)12-11-37)34-27(33-25)31-17-5-10-23(41)22(13-17)35-36-24-20-14-18(40)6-1-15(20)2-9-21(24)29/h1-10,13-14,37,40-41H,11-12,29H2,(H2,30,31,32,33,34)/b36-35+
• InChIKey: HZQJLTUFKZBZTN-ULDVOPSXSA-N
• XLogP: 5.99
• TPSA: 167.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol?

The IUPAC name of 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol (CID 136633493) is 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol.

What is the SMILES notation for 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol?

The canonical SMILES for 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol is Nc1ccc2ccc(S)cc2c1/N=N/c1cc(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)CCO)cc3)n2)ccc1S.

What is the InChIKey of 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol?

The InChIKey is HZQJLTUFKZBZTN-ULDVOPSXSA-N. The full InChI is InChI=1S/C27H23FN8O3S3/c28-25-32-26(30-16-3-7-19(8-4-16)42(38,39)12-11-37)34-27(33-25)31-17-5-10-23(41)22(13-17)35-36-24-20-14-18(40)6-1-15(20)2-9-21(24)29/h1-10,13-14,37,40-41H,11-12,29H2,(H2,30,31,32,33,34)/b36-35+.

What are the key properties of 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol?

2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol has a molecular weight of 622.73 g/mol, XLogP of 5.99, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-[(2-amino-7-sulfanylnaphthalen-1-yl)diazenyl]-4-sulfanylanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethanol is sourced from PubChem (CID 136633493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).