2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

C21H22N4O4S2 — CID 4080952

About 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (PubChem CID 4080952) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
• PubChem CID: 4080952
• Molecular Formula: C21H22N4O4S2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.11
• IUPAC Name: 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)cc1S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H22N4O4S2/c1-13-7-8-15(10-19(13)31(28,29)25(2)3)23-20(27)12-30-21-14(11-22)9-16-17(24-21)5-4-6-18(16)26/h7-10H,4-6,12H2,1-3H3,(H,23,27)
• InChIKey: SCEWGZZKBUCNRW-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 120.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?

The IUPAC name of 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (CID 4080952) is 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.

What is the SMILES notation for 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?

The canonical SMILES for 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)cc1S(=O)(=O)N(C)C.

What is the InChIKey of 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?

The InChIKey is SCEWGZZKBUCNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-13-7-8-15(10-19(13)31(28,29)25(2)3)23-20(27)12-30-21-14(11-22)9-16-17(24-21)5-4-6-18(16)26/h7-10H,4-6,12H2,1-3H3,(H,23,27).

What are the key properties of 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?

2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide has a molecular weight of 458.57 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-5-oxo-7,8-dihydro-6H-quinolin-2-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 4080952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).