N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride

C27H28Cl3N5O4S2 — CID 121041296

About N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride

N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 121041296) has the molecular formula C27H28Cl3N5O4S2 and a molecular weight of 657.05 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 121041296
• Molecular Formula: C27H28Cl3N5O4S2
• Molecular Weight: 657.05 g/mol
• Exact Mass: 655.06
• IUPAC Name: N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: COc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4ccccc4NS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12.Cl
• InChI: InChI=1S/C27H27Cl2N5O4S2.ClH/c1-38-25-21(29)10-11-23-24(25)31-27(39-23)34-16-14-33(15-17-34)13-12-30-26(35)20-4-2-3-5-22(20)32-40(36,37)19-8-6-18(28)7-9-19;/h2-11,32H,12-17H2,1H3,(H,30,35);1H
• InChIKey: CNRUXGGMSVHCLS-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.05
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride (CID 121041296) is N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride.

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

The canonical SMILES for N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride is COc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4ccccc4NS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12.Cl.

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

The InChIKey is CNRUXGGMSVHCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O4S2.ClH/c1-38-25-21(29)10-11-23-24(25)31-27(39-23)34-16-14-33(15-17-34)13-12-30-26(35)20-4-2-3-5-22(20)32-40(36,37)19-8-6-18(28)7-9-19;/h2-11,32H,12-17H2,1H3,(H,30,35);1H.

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

N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 657.05 g/mol, XLogP of 5.39, 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-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 121041296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).