2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

C23H32N4O5S2 — CID 3789350

About 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 3789350) has the molecular formula C23H32N4O5S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 3789350
• Molecular Formula: C23H32N4O5S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CC1(CO)C(O)CCC2(C)C(CC(=O)NCc3cccnc3)c3nc(NS(C)(=O)=O)sc3CC12
• InChI: InChI=1S/C23H32N4O5S2/c1-22-7-6-18(29)23(2,13-28)17(22)10-16-20(26-21(33-16)27-34(3,31)32)15(22)9-19(30)25-12-14-5-4-8-24-11-14/h4-5,8,11,15,17-18,28-29H,6-7,9-10,12-13H2,1-3H3,(H,25,30)(H,26,27)
• InChIKey: WDZSWHAXHGWXAN-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 141.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 3789350) is 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is CC1(CO)C(O)CCC2(C)C(CC(=O)NCc3cccnc3)c3nc(NS(C)(=O)=O)sc3CC12.

What is the InChIKey of 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is WDZSWHAXHGWXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S2/c1-22-7-6-18(29)23(2,13-28)17(22)10-16-20(26-21(33-16)27-34(3,31)32)15(22)9-19(30)25-12-14-5-4-8-24-11-14/h4-5,8,11,15,17-18,28-29H,6-7,9-10,12-13H2,1-3H3,(H,25,30)(H,26,27).

What are the key properties of 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?

2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 508.67 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 3789350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).