N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide

C21H19ClN6O3S2 — CID 25039769

About N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide

N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide (PubChem CID 25039769) has the molecular formula C21H19ClN6O3S2 and a molecular weight of 503.01 g/mol. Its IUPAC name is N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide
• PubChem CID: 25039769
• Molecular Formula: C21H19ClN6O3S2
• Molecular Weight: 503.01 g/mol
• Exact Mass: 502.06
• IUPAC Name: N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide
• SMILES: CCC(Sc1nc(C)ccc1C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
• InChI: InChI=1S/C21H19ClN6O3S2/c1-3-17(32-21-14(12-23)5-4-13(2)24-21)20(29)25-15-6-8-16(9-7-15)33(30,31)28-19-11-10-18(22)26-27-19/h4-11,17H,3H2,1-2H3,(H,25,29)(H,27,28)
• InChIKey: LNZZWEHFAIBTSB-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.01
LogP ≤ 5	4.02
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-methyl-2-pyridinyl)sulfanyl]butanamide?

The IUPAC name of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide (CID 25039769) is N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide.

What is the SMILES notation for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide?

The canonical SMILES for N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide is CCC(Sc1nc(C)ccc1C#N)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-methyl-2-pyridinyl)sulfanyl]butanamide?

The InChIKey is LNZZWEHFAIBTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3S2/c1-3-17(32-21-14(12-23)5-4-13(2)24-21)20(29)25-15-6-8-16(9-7-15)33(30,31)28-19-11-10-18(22)26-27-19/h4-11,17H,3H2,1-2H3,(H,25,29)(H,27,28).

What are the key properties of N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide?

N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]butanamide has a molecular weight of 503.01 g/mol, XLogP of 4.02, 8 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-methyl-2-pyridinyl)sulfanyl]butanamide is sourced from PubChem (CID 25039769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).