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

C27H28ClN5O3S2 — CID 121042647

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

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121042647) has the molecular formula C27H28ClN5O3S2 and a molecular weight of 570.14 g/mol. Its IUPAC name is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 121042647
• Molecular Formula: C27H28ClN5O3S2
• Molecular Weight: 570.14 g/mol
• Exact Mass: 569.13
• IUPAC Name: N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCN(c4nc5ccc(Cl)cc5s4)CC3)c2)cc1
• InChI: InChI=1S/C27H28ClN5O3S2/c1-19-5-8-23(9-6-19)38(35,36)31-22-4-2-3-20(17-22)26(34)29-11-12-32-13-15-33(16-14-32)27-30-24-10-7-21(28)18-25(24)37-27/h2-10,17-18,31H,11-16H2,1H3,(H,29,34)
• InChIKey: ZVSXRNRKVDZVLN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.14
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide (CID 121042647) is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide.

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

The canonical SMILES for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCN(c4nc5ccc(Cl)cc5s4)CC3)c2)cc1.

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

The InChIKey is ZVSXRNRKVDZVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3S2/c1-19-5-8-23(9-6-19)38(35,36)31-22-4-2-3-20(17-22)26(34)29-11-12-32-13-15-33(16-14-32)27-30-24-10-7-21(28)18-25(24)37-27/h2-10,17-18,31H,11-16H2,1H3,(H,29,34).

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

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 570.14 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121042647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).