[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

C28H22ClN5O5S2 — CID 25045902

About [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 25045902) has the molecular formula C28H22ClN5O5S2 and a molecular weight of 608.10 g/mol. Its IUPAC name is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
• PubChem CID: 25045902
• Molecular Formula: C28H22ClN5O5S2
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.08
• IUPAC Name: [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
• SMILES: CCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
• InChI: InChI=1S/C28H22ClN5O5S2/c1-2-22(39-28(36)20-8-4-3-7-19(20)27-31-21-9-5-6-10-23(21)40-27)26(35)30-17-11-13-18(14-12-17)41(37,38)34-25-16-15-24(29)32-33-25/h3-16,22H,2H2,1H3,(H,30,35)(H,33,34)
• InChIKey: YCHXAYWWTVWMTH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 140.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

The IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 25045902) is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.

What is the SMILES notation for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

The canonical SMILES for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1.

What is the InChIKey of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

The InChIKey is YCHXAYWWTVWMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O5S2/c1-2-22(39-28(36)20-8-4-3-7-19(20)27-31-21-9-5-6-10-23(21)40-27)26(35)30-17-11-13-18(14-12-17)41(37,38)34-25-16-15-24(29)32-33-25/h3-16,22H,2H2,1H3,(H,30,35)(H,33,34).

What are the key properties of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 608.10 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 25045902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).