N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide

C30H27ClN6O3S2 — CID 25038052

About N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide

N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide (PubChem CID 25038052) has the molecular formula C30H27ClN6O3S2 and a molecular weight of 619.17 g/mol. Its IUPAC name is N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
• PubChem CID: 25038052
• Molecular Formula: C30H27ClN6O3S2
• Molecular Weight: 619.17 g/mol
• Exact Mass: 618.13
• IUPAC Name: N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
• InChI: InChI=1S/C30H27ClN6O3S2/c1-2-26(29(38)33-23-9-11-24(12-10-23)42(39,40)37-28-15-14-27(31)35-36-28)41-30-22(18-32)17-21-16-20(8-13-25(21)34-30)19-6-4-3-5-7-19/h3-7,9-12,14-15,17,20,26H,2,8,13,16H2,1H3,(H,33,38)(H,36,37)
• InChIKey: GWVKOGTVILYQBS-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.17
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide?

The IUPAC name of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide (CID 25038052) is N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide.

What is the SMILES notation for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide?

The canonical SMILES for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1.

What is the InChIKey of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide?

The InChIKey is GWVKOGTVILYQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O3S2/c1-2-26(29(38)33-23-9-11-24(12-10-23)42(39,40)37-28-15-14-27(31)35-36-28)41-30-22(18-32)17-21-16-20(8-13-25(21)34-30)19-6-4-3-5-7-19/h3-7,9-12,14-15,17,20,26H,2,8,13,16H2,1H3,(H,33,38)(H,36,37).

What are the key properties of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide?

N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide has a molecular weight of 619.17 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 25038052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).