N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride

C27H29Cl2N5O4S2 — CID 121043515

About N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 121043515) has the molecular formula C27H29Cl2N5O4S2 and a molecular weight of 622.60 g/mol. Its IUPAC name is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 121043515
• Molecular Formula: C27H29Cl2N5O4S2
• Molecular Weight: 622.60 g/mol
• Exact Mass: 621.10
• IUPAC Name: N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: COc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCN(c4nc5ccc(Cl)cc5s4)CC3)c2)cc1.Cl
• InChI: InChI=1S/C27H28ClN5O4S2.ClH/c1-37-22-6-8-23(9-7-22)39(35,36)31-21-4-2-3-19(17-21)26(34)29-11-12-32-13-15-33(16-14-32)27-30-24-10-5-20(28)18-25(24)38-27;/h2-10,17-18,31H,11-16H2,1H3,(H,29,34);1H
• InChIKey: HPHROLAXTGMODD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

The IUPAC name of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride (CID 121043515) is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride.

What is the SMILES notation for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

The canonical SMILES for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride is COc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCN(c4nc5ccc(Cl)cc5s4)CC3)c2)cc1.Cl.

What is the InChIKey of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

The InChIKey is HPHROLAXTGMODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4S2.ClH/c1-37-22-6-8-23(9-7-22)39(35,36)31-21-4-2-3-19(17-21)26(34)29-11-12-32-13-15-33(16-14-32)27-30-24-10-5-20(28)18-25(24)38-27;/h2-10,17-18,31H,11-16H2,1H3,(H,29,34);1H.

What are the key properties of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride?

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 622.60 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 121043515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).