4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide

C23H28ClN3O3S2 — CID 41274270

About 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide

4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 41274270) has the molecular formula C23H28ClN3O3S2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 41274270
• Molecular Formula: C23H28ClN3O3S2
• Molecular Weight: 494.08 g/mol
• Exact Mass: 493.13
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
• SMILES: CCc1ccc2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2c1
• InChI: InChI=1S/C23H28ClN3O3S2/c1-4-17-7-12-20-21(16-17)31-23(25-20)27(14-13-26(2)3)22(28)6-5-15-32(29,30)19-10-8-18(24)9-11-19/h7-12,16H,4-6,13-15H2,1-3H3
• InChIKey: CCLAWXCAMMCOJA-UHFFFAOYSA-N
• XLogP: 4.66
• 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	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide (CID 41274270) is 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide.

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

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide is CCc1ccc2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)sc2c1.

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

The InChIKey is CCLAWXCAMMCOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2/c1-4-17-7-12-20-21(16-17)31-23(25-20)27(14-13-26(2)3)22(28)6-5-15-32(29,30)19-10-8-18(24)9-11-19/h7-12,16H,4-6,13-15H2,1-3H3.

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

4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 494.08 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 41274270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).