N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide

C22H26ClN3O5S2 — CID 20864818

About N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide

N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide (PubChem CID 20864818) has the molecular formula C22H26ClN3O5S2 and a molecular weight of 512.05 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
• PubChem CID: 20864818
• Molecular Formula: C22H26ClN3O5S2
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.10
• IUPAC Name: N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide
• SMILES: COc1cc(OC)c(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)cc1Cl
• InChI: InChI=1S/C22H26ClN3O5S2/c1-12(2)8-18(22(27)25-17-10-15(23)19(30-4)11-20(17)31-5)26-33(28,29)14-6-7-16-21(9-14)32-13(3)24-16/h6-7,9-12,18,26H,8H2,1-5H3,(H,25,27)
• InChIKey: QLZKLUGBXLMNCR-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide?

The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide (CID 20864818) is N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide.

What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide?

The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide is COc1cc(OC)c(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3nc(C)sc3c2)cc1Cl.

What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide?

The InChIKey is QLZKLUGBXLMNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S2/c1-12(2)8-18(22(27)25-17-10-15(23)19(30-4)11-20(17)31-5)26-33(28,29)14-6-7-16-21(9-14)32-13(3)24-16/h6-7,9-12,18,26H,8H2,1-5H3,(H,25,27).

What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide?

N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide has a molecular weight of 512.05 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]pentanamide is sourced from PubChem (CID 20864818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).