N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride

C29H34ClN5O4S2 — CID 121043537

About N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride

N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 121043537) has the molecular formula C29H34ClN5O4S2 and a molecular weight of 616.21 g/mol. Its IUPAC name is N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 121043537
• Molecular Formula: C29H34ClN5O4S2
• Molecular Weight: 616.21 g/mol
• Exact Mass: 615.17
• IUPAC Name: N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: COc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCN(c4nc5cc(C)cc(C)c5s4)CC3)c2)cc1.Cl
• InChI: InChI=1S/C29H33N5O4S2.ClH/c1-20-17-21(2)27-26(18-20)31-29(39-27)34-15-13-33(14-16-34)12-11-30-28(35)22-5-4-6-23(19-22)32-40(36,37)25-9-7-24(38-3)8-10-25;/h4-10,17-19,32H,11-16H2,1-3H3,(H,30,35);1H
• InChIKey: BJPKDWUNOSMVJK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.21
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

The IUPAC name of N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride (CID 121043537) is N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride.

What is the SMILES notation for N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

The canonical SMILES for N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride is COc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCN(c4nc5cc(C)cc(C)c5s4)CC3)c2)cc1.Cl.

What is the InChIKey of N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

The InChIKey is BJPKDWUNOSMVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S2.ClH/c1-20-17-21(2)27-26(18-20)31-29(39-27)34-15-13-33(14-16-34)12-11-30-28(35)22-5-4-6-23(19-22)32-40(36,37)25-9-7-24(38-3)8-10-25;/h4-10,17-19,32H,11-16H2,1-3H3,(H,30,35);1H.

What are the key properties of N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 616.21 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 121043537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).