N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride

C23H28Cl2N4O3S2 — CID 44989903

About N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride

N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride (PubChem CID 44989903) has the molecular formula C23H28Cl2N4O3S2 and a molecular weight of 543.54 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
• PubChem CID: 44989903
• Molecular Formula: C23H28Cl2N4O3S2
• Molecular Weight: 543.54 g/mol
• Exact Mass: 542.10
• IUPAC Name: N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
• SMILES: CCS(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)cc1.Cl
• InChI: InChI=1S/C23H27ClN4O3S2.ClH/c1-3-33(30,31)18-6-4-17(5-7-18)22(29)25-10-11-27-12-14-28(15-13-27)23-26-21-16(2)19(24)8-9-20(21)32-23;/h4-9H,3,10-15H2,1-2H3,(H,25,29);1H
• InChIKey: XEUGKBOTYURXJE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride?

The IUPAC name of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride (CID 44989903) is N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride.

What is the SMILES notation for N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride?

The canonical SMILES for N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride is CCS(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)cc1.Cl.

What is the InChIKey of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride?

The InChIKey is XEUGKBOTYURXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S2.ClH/c1-3-33(30,31)18-6-4-17(5-7-18)22(29)25-10-11-27-12-14-28(15-13-27)23-26-21-16(2)19(24)8-9-20(21)32-23;/h4-9H,3,10-15H2,1-2H3,(H,25,29);1H.

What are the key properties of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride?

N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 543.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44989903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).