2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate

C18H18FN7O7S2 — CID 165340135

About 2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate

2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 165340135) has the molecular formula C18H18FN7O7S2 and a molecular weight of 527.52 g/mol. Its IUPAC name is 2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
• PubChem CID: 165340135
• Molecular Formula: C18H18FN7O7S2
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.07
• IUPAC Name: 2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate
• SMILES: NC(=O)c1cc(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)n2)ccc1N
• InChI: InChI=1S/C18H18FN7O7S2/c19-16-24-17(26-18(25-16)23-11-3-6-14(20)13(9-11)15(21)27)22-10-1-4-12(5-2-10)34(28,29)8-7-33-35(30,31)32/h1-6,9H,7-8,20H2,(H2,21,27)(H,30,31,32)(H2,22,23,24,25,26)
• InChIKey: HOQSJRGBVOVTOJ-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 229.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?

The IUPAC name of 2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate (CID 165340135) is 2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate.

What is the SMILES notation for 2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?

The canonical SMILES for 2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate is NC(=O)c1cc(Nc2nc(F)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)n2)ccc1N.

What is the InChIKey of 2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?

The InChIKey is HOQSJRGBVOVTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O7S2/c19-16-24-17(26-18(25-16)23-11-3-6-14(20)13(9-11)15(21)27)22-10-1-4-12(5-2-10)34(28,29)8-7-33-35(30,31)32/h1-6,9H,7-8,20H2,(H2,21,27)(H,30,31,32)(H2,22,23,24,25,26).

What are the key properties of 2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate?

2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 527.52 g/mol, XLogP of 0.77, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(4-amino-3-carbamoylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 165340135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).