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

C28H31Cl2N5O5S2 — CID 121045157

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

4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (PubChem CID 121045157) has the molecular formula C28H31Cl2N5O5S2 and a molecular weight of 652.63 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• PubChem CID: 121045157
• Molecular Formula: C28H31Cl2N5O5S2
• Molecular Weight: 652.63 g/mol
• Exact Mass: 651.11
• IUPAC Name: 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• SMILES: COc1ccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)CC3)nc2c1OC.Cl
• InChI: InChI=1S/C28H30ClN5O5S2.ClH/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)19-3-7-21(8-4-19)32-41(36,37)22-9-5-20(29)6-10-22;/h3-12,32H,13-18H2,1-2H3,(H,30,35);1H
• InChIKey: OOAQROYPWNAWSP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (CID 121045157) is 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

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

The canonical SMILES for 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is COc1ccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)CC3)nc2c1OC.Cl.

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

The InChIKey is OOAQROYPWNAWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5S2.ClH/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)19-3-7-21(8-4-19)32-41(36,37)22-9-5-20(29)6-10-22;/h3-12,32H,13-18H2,1-2H3,(H,30,35);1H.

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

4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride has a molecular weight of 652.63 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 121045157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).