6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

C22H26ClN7O4S2 — CID 135441296

About 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 135441296) has the molecular formula C22H26ClN7O4S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• PubChem CID: 135441296
• Molecular Formula: C22H26ClN7O4S2
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.12
• IUPAC Name: 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1ccc([C@H](Nc2nc3nonc3nc2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)C(C)(C)C)s1
• InChI: InChI=1S/C22H26ClN7O4S2/c1-11-7-10-14(35-11)17(22(2,3)4)25-19-18(26-20-21(27-19)29-34-28-20)24-13-9-8-12(23)16(15(13)31)36(32,33)30(5)6/h7-10,17,31H,1-6H3,(H,24,26,28)(H,25,27,29)/t17-/m0/s1
• InChIKey: YLVDRZKVOGYMSV-KRWDZBQOSA-N
• XLogP: 4.93
• TPSA: 146.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	4.93
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-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 135441296) is 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

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

The canonical SMILES for 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is Cc1ccc([C@H](Nc2nc3nonc3nc2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)C(C)(C)C)s1.

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

The InChIKey is YLVDRZKVOGYMSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26ClN7O4S2/c1-11-7-10-14(35-11)17(22(2,3)4)25-19-18(26-20-21(27-19)29-34-28-20)24-13-9-8-12(23)16(15(13)31)36(32,33)30(5)6/h7-10,17,31H,1-6H3,(H,24,26,28)(H,25,27,29)/t17-/m0/s1.

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

6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 552.08 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylthiophen-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135441296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).