N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

C23H30ClN3O4S3 — CID 44947310

About N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride

N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (PubChem CID 44947310) has the molecular formula C23H30ClN3O4S3 and a molecular weight of 544.16 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• PubChem CID: 44947310
• Molecular Formula: C23H30ClN3O4S3
• Molecular Weight: 544.16 g/mol
• Exact Mass: 543.11
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
• SMILES: COc1ccc(S(=O)(=O)CCCC(=O)N(CCN(C)C)c2nc3ccc(SC)cc3s2)cc1.Cl
• InChI: InChI=1S/C23H29N3O4S3.ClH/c1-25(2)13-14-26(23-24-20-12-9-18(31-4)16-21(20)32-23)22(27)6-5-15-33(28,29)19-10-7-17(30-3)8-11-19;/h7-12,16H,5-6,13-15H2,1-4H3;1H
• InChIKey: ACAFAJZPRHLOGF-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 79.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.16
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride (CID 44947310) is N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is COc1ccc(S(=O)(=O)CCCC(=O)N(CCN(C)C)c2nc3ccc(SC)cc3s2)cc1.Cl.

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

The InChIKey is ACAFAJZPRHLOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S3.ClH/c1-25(2)13-14-26(23-24-20-12-9-18(31-4)16-21(20)32-23)22(27)6-5-15-33(28,29)19-10-7-17(30-3)8-11-19;/h7-12,16H,5-6,13-15H2,1-4H3;1H.

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

N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride has a molecular weight of 544.16 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride is sourced from PubChem (CID 44947310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).