3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide

C25H25Cl2N5O4S — CID 23122950

About 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide

3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide (PubChem CID 23122950) has the molecular formula C25H25Cl2N5O4S and a molecular weight of 562.48 g/mol. Its IUPAC name is 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide
• PubChem CID: 23122950
• Molecular Formula: C25H25Cl2N5O4S
• Molecular Weight: 562.48 g/mol
• Exact Mass: 561.10
• IUPAC Name: 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide
• SMILES: Cc1c(Cl)cccc1S(=O)(=O)Nc1nc2cnccc2nc1OCc1ccc(Cl)c(OCCN(C)C)c1
• InChI: InChI=1S/C25H25Cl2N5O4S/c1-16-18(26)5-4-6-23(16)37(33,34)31-24-25(30-20-9-10-28-14-21(20)29-24)36-15-17-7-8-19(27)22(13-17)35-12-11-32(2)3/h4-10,13-14H,11-12,15H2,1-3H3,(H,29,31)
• InChIKey: LIRKNGSLYTVGHS-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide?

The IUPAC name of 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide (CID 23122950) is 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide?

The canonical SMILES for 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc2cnccc2nc1OCc1ccc(Cl)c(OCCN(C)C)c1.

What is the InChIKey of 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide?

The InChIKey is LIRKNGSLYTVGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O4S/c1-16-18(26)5-4-6-23(16)37(33,34)31-24-25(30-20-9-10-28-14-21(20)29-24)36-15-17-7-8-19(27)22(13-17)35-12-11-32(2)3/h4-10,13-14H,11-12,15H2,1-3H3,(H,29,31).

What are the key properties of 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide?

3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide has a molecular weight of 562.48 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]pyrido[3,4-b]pyrazin-3-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 23122950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).