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

C24H30ClN3O5S2 — CID 43962818

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

3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 43962818) has the molecular formula C24H30ClN3O5S2 and a molecular weight of 540.11 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 43962818
• Molecular Formula: C24H30ClN3O5S2
• Molecular Weight: 540.11 g/mol
• Exact Mass: 539.13
• IUPAC Name: 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide
• SMILES: CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(OC)ccc(OC)c2s1
• InChI: InChI=1S/C24H30ClN3O5S2/c1-5-27(6-2)14-15-28(21(29)13-16-35(30,31)18-9-7-17(25)8-10-18)24-26-22-19(32-3)11-12-20(33-4)23(22)34-24/h7-12H,5-6,13-16H2,1-4H3
• InChIKey: ZWBHGRJMBVYEMH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 89.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide (CID 43962818) is 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide.

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

The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(OC)ccc(OC)c2s1.

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

The InChIKey is ZWBHGRJMBVYEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O5S2/c1-5-27(6-2)14-15-28(21(29)13-16-35(30,31)18-9-7-17(25)8-10-18)24-26-22-19(32-3)11-12-20(33-4)23(22)34-24/h7-12H,5-6,13-16H2,1-4H3.

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

3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 540.11 g/mol, XLogP of 4.51, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 43962818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).