2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide

C21H26N4O5S — CID 95074518

About 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide

2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 95074518) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 95074518
• Molecular Formula: C21H26N4O5S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.16
• IUPAC Name: 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccco1)C(=O)[C@@H]1CCCCN21
• InChI: InChI=1S/C21H26N4O5S/c1-23(2)31(28,29)16-8-9-17-19(12-16)25(21(27)18-7-3-4-10-24(17)18)14-20(26)22-13-15-6-5-11-30-15/h5-6,8-9,11-12,18H,3-4,7,10,13-14H2,1-2H3,(H,22,26)/t18-/m0/s1
• InChIKey: RAHDRVJSEQCUBH-SFHVURJKSA-N
• XLogP: 1.55
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide (CID 95074518) is 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide is CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCc1ccco1)C(=O)[C@@H]1CCCCN21.

What is the InChIKey of 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is RAHDRVJSEQCUBH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-23(2)31(28,29)16-8-9-17-19(12-16)25(21(27)18-7-3-4-10-24(17)18)14-20(26)22-13-15-6-5-11-30-15/h5-6,8-9,11-12,18H,3-4,7,10,13-14H2,1-2H3,(H,22,26)/t18-/m0/s1.

What are the key properties of 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide?

2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 446.53 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 95074518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).