3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide

C24H31N3O5S2 — CID 41346714

About 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide

3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 41346714) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 41346714
• Molecular Formula: C24H31N3O5S2
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.17
• IUPAC Name: 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
• SMILES: CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(OC)ccc(OC)c2s1
• InChI: InChI=1S/C24H31N3O5S2/c1-5-26(6-2)15-16-27(21(28)14-17-34(29,30)18-10-8-7-9-11-18)24-25-22-19(31-3)12-13-20(32-4)23(22)33-24/h7-13H,5-6,14-17H2,1-4H3
• InChIKey: AYXWDDFPBPWHCP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 89.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide (CID 41346714) is 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(OC)ccc(OC)c2s1.

What is the InChIKey of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is AYXWDDFPBPWHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-5-26(6-2)15-16-27(21(28)14-17-34(29,30)18-10-8-7-9-11-18)24-25-22-19(31-3)12-13-20(32-4)23(22)33-24/h7-13H,5-6,14-17H2,1-4H3.

What are the key properties of 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide?

3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 505.66 g/mol, XLogP of 3.85, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 41346714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).