4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

C23H26ClN3O4S2 — CID 41320110

About 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 41320110) has the molecular formula C23H26ClN3O4S2 and a molecular weight of 508.07 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
• PubChem CID: 41320110
• Molecular Formula: C23H26ClN3O4S2
• Molecular Weight: 508.07 g/mol
• Exact Mass: 507.11
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
• SMILES: COc1ccc(C)c2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
• InChI: InChI=1S/C23H26ClN3O4S2/c1-16-5-10-19(31-2)21-22(16)32-23(25-21)27-13-11-26(12-14-27)20(28)4-3-15-33(29,30)18-8-6-17(24)7-9-18/h5-10H,3-4,11-15H2,1-2H3
• InChIKey: DPHWHLSSVUTSLM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.07
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (CID 41320110) is 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is COc1ccc(C)c2sc(N3CCN(C(=O)CCCS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12.

What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

The InChIKey is DPHWHLSSVUTSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S2/c1-16-5-10-19(31-2)21-22(16)32-23(25-21)27-13-11-26(12-14-27)20(28)4-3-15-33(29,30)18-8-6-17(24)7-9-18/h5-10H,3-4,11-15H2,1-2H3.

What are the key properties of 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?

4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 508.07 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 41320110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).