6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide

C20H22ClN7O4S2 — CID 135441289

About 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide

6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide (PubChem CID 135441289) has the molecular formula C20H22ClN7O4S2 and a molecular weight of 524.03 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide
• PubChem CID: 135441289
• Molecular Formula: C20H22ClN7O4S2
• Molecular Weight: 524.03 g/mol
• Exact Mass: 523.09
• IUPAC Name: 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide
• SMILES: CC[C@@H](Nc1nc2nsnc2nc1Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O)c1ccc(C)o1
• InChI: InChI=1S/C20H22ClN7O4S2/c1-5-12(14-9-6-10(2)32-14)22-17-18(25-20-19(24-17)26-33-27-20)23-13-8-7-11(21)16(15(13)29)34(30,31)28(3)4/h6-9,12,29H,5H2,1-4H3,(H,22,24,26)(H,23,25,27)/t12-/m1/s1
• InChIKey: JFKBNAAZEZPFQG-GFCCVEGCSA-N
• XLogP: 4.30
• TPSA: 146.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.03
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide?

The IUPAC name of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide (CID 135441289) is 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide.

What is the SMILES notation for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide?

The canonical SMILES for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide is CC[C@@H](Nc1nc2nsnc2nc1Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O)c1ccc(C)o1.

What is the InChIKey of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide?

The InChIKey is JFKBNAAZEZPFQG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22ClN7O4S2/c1-5-12(14-9-6-10(2)32-14)22-17-18(25-20-19(24-17)26-33-27-20)23-13-8-7-11(21)16(15(13)29)34(30,31)28(3)4/h6-9,12,29H,5H2,1-4H3,(H,22,24,26)(H,23,25,27)/t12-/m1/s1.

What are the key properties of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide?

6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide has a molecular weight of 524.03 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]benzenesulfonamide is sourced from PubChem (CID 135441289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).