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

C22H27Cl2N3O5S3 — CID 44946878

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

4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 44946878) has the molecular formula C22H27Cl2N3O5S3 and a molecular weight of 580.58 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• PubChem CID: 44946878
• Molecular Formula: C22H27Cl2N3O5S3
• Molecular Weight: 580.58 g/mol
• Exact Mass: 579.05
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl
• InChI: InChI=1S/C22H26ClN3O5S3.ClH/c1-25(2)13-14-26(22-24-21-18(32-22)6-4-7-19(21)33(3,28)29)20(27)8-5-15-34(30,31)17-11-9-16(23)10-12-17;/h4,6-7,9-12H,5,8,13-15H2,1-3H3;1H
• InChIKey: LVQWCLGVIQBCBV-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 104.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 44946878) is 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

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

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(S(C)(=O)=O)cccc2s1.Cl.

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

The InChIKey is LVQWCLGVIQBCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S3.ClH/c1-25(2)13-14-26(22-24-21-18(32-22)6-4-7-19(21)33(3,28)29)20(27)8-5-15-34(30,31)17-11-9-16(23)10-12-17;/h4,6-7,9-12H,5,8,13-15H2,1-3H3;1H.

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

4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 580.58 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 44946878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).