N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide

C21H16ClN7O3S2 — CID 90699493

About N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide

N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide (PubChem CID 90699493) has the molecular formula C21H16ClN7O3S2 and a molecular weight of 513.99 g/mol. Its IUPAC name is N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide
• PubChem CID: 90699493
• Molecular Formula: C21H16ClN7O3S2
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.04
• IUPAC Name: N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide
• SMILES: Nc1nc(-c2ccco2)c2nnn(Cc3cccc(NS(=O)(=O)c4cc(Cl)ccc4S)c3)c2n1
• InChI: InChI=1S/C21H16ClN7O3S2/c22-13-6-7-16(33)17(10-13)34(30,31)27-14-4-1-3-12(9-14)11-29-20-19(26-28-29)18(24-21(23)25-20)15-5-2-8-32-15/h1-10,27,33H,11H2,(H2,23,24,25)
• InChIKey: PONILQRNTPQPIN-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 141.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide?

The IUPAC name of N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide (CID 90699493) is N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide.

What is the SMILES notation for N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide?

The canonical SMILES for N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide is Nc1nc(-c2ccco2)c2nnn(Cc3cccc(NS(=O)(=O)c4cc(Cl)ccc4S)c3)c2n1.

What is the InChIKey of N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide?

The InChIKey is PONILQRNTPQPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7O3S2/c22-13-6-7-16(33)17(10-13)34(30,31)27-14-4-1-3-12(9-14)11-29-20-19(26-28-29)18(24-21(23)25-20)15-5-2-8-32-15/h1-10,27,33H,11H2,(H2,23,24,25).

What are the key properties of N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide?

N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide has a molecular weight of 513.99 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]-5-chloro-2-sulfanylbenzenesulfonamide is sourced from PubChem (CID 90699493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).