3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C23H28ClN3O3S2 — CID 41044870

About 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 41044870) has the molecular formula C23H28ClN3O3S2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 41044870
• Molecular Formula: C23H28ClN3O3S2
• Molecular Weight: 494.08 g/mol
• Exact Mass: 493.13
• IUPAC Name: 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
• SMILES: CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C)cc2s1
• InChI: InChI=1S/C23H28ClN3O3S2/c1-4-26(5-2)13-14-27(23-25-20-11-6-17(3)16-21(20)31-23)22(28)12-15-32(29,30)19-9-7-18(24)8-10-19/h6-11,16H,4-5,12-15H2,1-3H3
• InChIKey: ISJUKWXNQFSDOV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.08
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 41044870) is 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C)cc2s1.

What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

The InChIKey is ISJUKWXNQFSDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2/c1-4-26(5-2)13-14-27(23-25-20-11-6-17(3)16-21(20)31-23)22(28)12-15-32(29,30)19-9-7-18(24)8-10-19/h6-11,16H,4-5,12-15H2,1-3H3.

What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?

3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 494.08 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 41044870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).