3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide

C25H29Cl2N5O5S — CID 23122486

About 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide

3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide (PubChem CID 23122486) has the molecular formula C25H29Cl2N5O5S and a molecular weight of 582.51 g/mol. Its IUPAC name is 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide
• PubChem CID: 23122486
• Molecular Formula: C25H29Cl2N5O5S
• Molecular Weight: 582.51 g/mol
• Exact Mass: 581.13
• IUPAC Name: 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide
• SMILES: Cc1c(Cl)cccc1S(=O)(=O)Nc1nc2c(nc1OCc1ccc(Cl)c(OCCN(C)C)c1)OCCN2C
• InChI: InChI=1S/C25H29Cl2N5O5S/c1-16-18(26)6-5-7-21(16)38(33,34)30-22-24(29-25-23(28-22)32(4)11-13-36-25)37-15-17-8-9-19(27)20(14-17)35-12-10-31(2)3/h5-9,14H,10-13,15H2,1-4H3,(H,28,30)
• InChIKey: IMKMNEDDFVWWTK-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide?

The IUPAC name of 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide (CID 23122486) is 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide?

The canonical SMILES for 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc2c(nc1OCc1ccc(Cl)c(OCCN(C)C)c1)OCCN2C.

What is the InChIKey of 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide?

The InChIKey is IMKMNEDDFVWWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O5S/c1-16-18(26)6-5-7-21(16)38(33,34)30-22-24(29-25-23(28-22)32(4)11-13-36-25)37-15-17-8-9-19(27)20(14-17)35-12-10-31(2)3/h5-9,14H,10-13,15H2,1-4H3,(H,28,30).

What are the key properties of 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide?

3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide has a molecular weight of 582.51 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[7-[[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]methoxy]-4-methyl-2,3-dihydropyrazino[2,3-b][1,4]oxazin-6-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 23122486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).