N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide

C28H30FN5O5S2 — CID 121041030

About N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide

N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 121041030) has the molecular formula C28H30FN5O5S2 and a molecular weight of 599.71 g/mol. Its IUPAC name is N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
• PubChem CID: 121041030
• Molecular Formula: C28H30FN5O5S2
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.17
• IUPAC Name: N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
• SMILES: COc1ccc2sc(N3CCN(CCNC(=O)c4ccccc4NS(=O)(=O)c4ccc(F)cc4)CC3)nc2c1OC
• InChI: InChI=1S/C28H30FN5O5S2/c1-38-23-11-12-24-25(26(23)39-2)31-28(40-24)34-17-15-33(16-18-34)14-13-30-27(35)21-5-3-4-6-22(21)32-41(36,37)20-9-7-19(29)8-10-20/h3-12,32H,13-18H2,1-2H3,(H,30,35)
• InChIKey: RCBKAOBRNUDJHQ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide?

The IUPAC name of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide (CID 121041030) is N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide is COc1ccc2sc(N3CCN(CCNC(=O)c4ccccc4NS(=O)(=O)c4ccc(F)cc4)CC3)nc2c1OC.

What is the InChIKey of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide?

The InChIKey is RCBKAOBRNUDJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5S2/c1-38-23-11-12-24-25(26(23)39-2)31-28(40-24)34-17-15-33(16-18-34)14-13-30-27(35)21-5-3-4-6-22(21)32-41(36,37)20-9-7-19(29)8-10-20/h3-12,32H,13-18H2,1-2H3,(H,30,35).

What are the key properties of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide?

N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 599.71 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121041030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).