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

C22H25FN4O4S — CID 95074514

IUPAC2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-fluorophenyl)acetamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(F)c1)C(=O)[C@@H]1CCCCN21
InChIInChI=1S/C22H25FN4O4S/c1-25(2)32(30,31)17-9-10-18-20(13-17)27(22(29)19-8-3-4-11-26(18)19)14-21(28)24-16-7-5-6-15(23)12-16/h5-7,9-10,12-13,19H,3-4,8,11,14H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyQXZJEGIMUVCXOV-IBGZPJMESA-N
MW460.53 g/mol
LogP2.42
Rot. Bonds5

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

2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 95074514) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 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-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-fluorophenyl)acetamide
PubChem CID95074514
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-fluorophenyl)acetamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(F)c1)C(=O)[C@@H]1CCCCN21
InChIInChI=1S/C22H25FN4O4S/c1-25(2)32(30,31)17-9-10-18-20(13-17)27(22(29)19-8-3-4-11-26(18)19)14-21(28)24-16-7-5-6-15(23)12-16/h5-7,9-10,12-13,19H,3-4,8,11,14H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyQXZJEGIMUVCXOV-IBGZPJMESA-N
XLogP2.42
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-2-[3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 53088454
N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 53088460
2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 95074569
2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 95074524
2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(2R)-butan-2-yl]acetamide
CID 98747532
2-[3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(4-ethylphenyl)methyl]acetamide
CID 53088485
2-[3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 53088479
2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 95074543
2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-phenylethyl)acetamide
CID 95074545
(6aS)-N,N-dimethyl-6-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-sulfonamide
CID 93059818
2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide
CID 93059846
2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 93069568

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-(3-fluorophenyl)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-(3-fluorophenyl)acetamide (CID 95074514) is 2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)acetamide is CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(F)c1)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-(3-fluorophenyl)acetamide?
The InChIKey is QXZJEGIMUVCXOV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-25(2)32(30,31)17-9-10-18-20(13-17)27(22(29)19-8-3-4-11-26(18)19)14-21(28)24-16-7-5-6-15(23)12-16/h5-7,9-10,12-13,19H,3-4,8,11,14H2,1-2H3,(H,24,28)/t19-/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-(3-fluorophenyl)acetamide?
2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 460.53 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-fluorophenyl)acetamide is sourced from PubChem (CID 95074514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).