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

C27H28ClN5O3S2 — CID 121043097

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

3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 121043097) has the molecular formula C27H28ClN5O3S2 and a molecular weight of 570.14 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 121043097
• Molecular Formula: C27H28ClN5O3S2
• Molecular Weight: 570.14 g/mol
• Exact Mass: 569.13
• IUPAC Name: 3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• SMILES: Cc1ccc2nc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(Cl)cc5)c4)CC3)sc2c1
• InChI: InChI=1S/C27H28ClN5O3S2/c1-19-5-10-24-25(17-19)37-27(30-24)33-15-13-32(14-16-33)12-11-29-26(34)20-3-2-4-22(18-20)31-38(35,36)23-8-6-21(28)7-9-23/h2-10,17-18,31H,11-16H2,1H3,(H,29,34)
• InChIKey: XWSLVUZNIZDRLS-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 3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (CID 121043097) is 3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is Cc1ccc2nc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(Cl)cc5)c4)CC3)sc2c1.

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

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

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

3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]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 3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 121043097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).