N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide

C26H27N3O6S2 — CID 43968184

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 43968184) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 43968184
• Molecular Formula: C26H27N3O6S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.13
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
• SMILES: COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(OC)c3s2)cc1
• InChI: InChI=1S/C26H27N3O6S2/c1-33-19-8-10-20(11-9-19)37(31,32)15-5-7-23(30)29(17-18-6-4-14-27-16-18)26-28-24-21(34-2)12-13-22(35-3)25(24)36-26/h4,6,8-14,16H,5,7,15,17H2,1-3H3
• InChIKey: YDBIWXWYTJUQSR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 107.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide (CID 43968184) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2cccnc2)c2nc3c(OC)ccc(OC)c3s2)cc1.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide?

The InChIKey is YDBIWXWYTJUQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-33-19-8-10-20(11-9-19)37(31,32)15-5-7-23(30)29(17-18-6-4-14-27-16-18)26-28-24-21(34-2)12-13-22(35-3)25(24)36-26/h4,6,8-14,16H,5,7,15,17H2,1-3H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 541.65 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 43968184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).