4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide

C25H25N3O3S2 — CID 41319134

About 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide

4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41319134) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 41319134
• Molecular Formula: C25H25N3O3S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.13
• IUPAC Name: 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
• SMILES: Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1
• InChI: InChI=1S/C25H25N3O3S2/c1-18-14-19(2)24-22(15-18)32-25(27-24)28(17-20-8-6-12-26-16-20)23(29)11-7-13-33(30,31)21-9-4-3-5-10-21/h3-6,8-10,12,14-16H,7,11,13,17H2,1-2H3
• InChIKey: MDXIXNLBKMQPIM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?

The IUPAC name of 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (CID 41319134) is 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.

What is the SMILES notation for 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?

The canonical SMILES for 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1.

What is the InChIKey of 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?

The InChIKey is MDXIXNLBKMQPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-18-14-19(2)24-22(15-18)32-25(27-24)28(17-20-8-6-12-26-16-20)23(29)11-7-13-33(30,31)21-9-4-3-5-10-21/h3-6,8-10,12,14-16H,7,11,13,17H2,1-2H3.

What are the key properties of 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide?

4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 479.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41319134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).