N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C22H28ClN3O5S3 — CID 44947742

About N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44947742) has the molecular formula C22H28ClN3O5S3 and a molecular weight of 546.14 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44947742
• Molecular Formula: C22H28ClN3O5S3
• Molecular Weight: 546.14 g/mol
• Exact Mass: 545.09
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl
• InChI: InChI=1S/C22H27N3O5S3.ClH/c1-5-33(29,30)17-8-6-16(7-9-17)14-21(26)25(13-12-24(2)3)22-23-19-11-10-18(32(4,27)28)15-20(19)31-22;/h6-11,15H,5,12-14H2,1-4H3;1H
• InChIKey: ZCFGIERMKKUMIC-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 104.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.14
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44947742) is N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CCS(=O)(=O)c1ccc(CC(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The InChIKey is ZCFGIERMKKUMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S3.ClH/c1-5-33(29,30)17-8-6-16(7-9-17)14-21(26)25(13-12-24(2)3)22-23-19-11-10-18(32(4,27)28)15-20(19)31-22;/h6-11,15H,5,12-14H2,1-4H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 546.14 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44947742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).