N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide

C29H33N5O6S2 — CID 121045562

About N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide

N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121045562) has the molecular formula C29H33N5O6S2 and a molecular weight of 611.75 g/mol. Its IUPAC name is N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 121045562
• Molecular Formula: C29H33N5O6S2
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.19
• IUPAC Name: N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCN(c4nc5c(OC)ccc(OC)c5s4)CC3)cc2)cc1
• InChI: InChI=1S/C29H33N5O6S2/c1-38-22-8-10-23(11-9-22)42(36,37)32-21-6-4-20(5-7-21)28(35)30-14-15-33-16-18-34(19-17-33)29-31-26-24(39-2)12-13-25(40-3)27(26)41-29/h4-13,32H,14-19H2,1-3H3,(H,30,35)
• InChIKey: MJJPEPDGDHBZLA-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121045562) is N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCN(c4nc5c(OC)ccc(OC)c5s4)CC3)cc2)cc1.

What is the InChIKey of N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The InChIKey is MJJPEPDGDHBZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6S2/c1-38-22-8-10-23(11-9-22)42(36,37)32-21-6-4-20(5-7-21)28(35)30-14-15-33-16-18-34(19-17-33)29-31-26-24(39-2)12-13-25(40-3)27(26)41-29/h4-13,32H,14-19H2,1-3H3,(H,30,35).

What are the key properties of N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 611.75 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121045562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).