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

C26H27N3O3S2 — CID 16824365

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

4-benzylsulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 16824365) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 4-benzylsulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 16824365
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: 4-benzylsulfonyl-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)Cc3ccccc3)sc2c1
• InChI: InChI=1S/C26H27N3O3S2/c1-19-14-20(2)25-23(15-19)33-26(28-25)29(17-22-10-6-12-27-16-22)24(30)11-7-13-34(31,32)18-21-8-4-3-5-9-21/h3-6,8-10,12,14-16H,7,11,13,17-18H2,1-2H3
• InChIKey: HUKDAWSCHVZIBV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-benzylsulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide (CID 16824365) is 4-benzylsulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide.

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

The canonical SMILES for 4-benzylsulfonyl-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)Cc3ccccc3)sc2c1.

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

The InChIKey is HUKDAWSCHVZIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-19-14-20(2)25-23(15-19)33-26(28-25)29(17-22-10-6-12-27-16-22)24(30)11-7-13-34(31,32)18-21-8-4-3-5-9-21/h3-6,8-10,12,14-16H,7,11,13,17-18H2,1-2H3.

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

4-benzylsulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 493.65 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylsulfonyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 16824365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).