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

C23H27ClN4O3S2 — CID 41028529

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

N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide (PubChem CID 41028529) has the molecular formula C23H27ClN4O3S2 and a molecular weight of 507.08 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide
• PubChem CID: 41028529
• Molecular Formula: C23H27ClN4O3S2
• Molecular Weight: 507.08 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide
• SMILES: CCS(=O)(=O)c1ccccc1C(=O)NCCN1CCN(c2nc3c(C)c(Cl)ccc3s2)CC1
• InChI: InChI=1S/C23H27ClN4O3S2/c1-3-33(30,31)20-7-5-4-6-17(20)22(29)25-10-11-27-12-14-28(15-13-27)23-26-21-16(2)18(24)8-9-19(21)32-23/h4-9H,3,10-15H2,1-2H3,(H,25,29)
• InChIKey: UDRVRPUXCAYQCN-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.08
LogP ≤ 5	3.60
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]-2-ethylsulfonylbenzamide?

The IUPAC name of N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide (CID 41028529) is N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide.

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

The canonical SMILES for N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccccc1C(=O)NCCN1CCN(c2nc3c(C)c(Cl)ccc3s2)CC1.

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

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

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

N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide has a molecular weight of 507.08 g/mol, XLogP of 3.60, 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]-2-ethylsulfonylbenzamide is sourced from PubChem (CID 41028529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).