N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide

C22H23ClN4O4S2 — CID 3582709

About N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide

N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide (PubChem CID 3582709) has the molecular formula C22H23ClN4O4S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide
• PubChem CID: 3582709
• Molecular Formula: C22H23ClN4O4S2
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.08
• IUPAC Name: N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide
• SMILES: CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C22H23ClN4O4S2/c1-22(2)9-18-15(19(28)10-22)7-13(11-24)21(26-18)32-12-20(29)25-17-8-14(5-6-16(17)23)33(30,31)27(3)4/h5-8H,9-10,12H2,1-4H3,(H,25,29)
• InChIKey: XPAKFPHZGDUJLG-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 120.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide (CID 3582709) is N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1.

What is the InChIKey of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?

The InChIKey is XPAKFPHZGDUJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S2/c1-22(2)9-18-15(19(28)10-22)7-13(11-24)21(26-18)32-12-20(29)25-17-8-14(5-6-16(17)23)33(30,31)27(3)4/h5-8H,9-10,12H2,1-4H3,(H,25,29).

What are the key properties of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide?

N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide has a molecular weight of 507.04 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 3582709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).