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

C27H28BrN5O3S2 — CID 121038937

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

N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121038937) has the molecular formula C27H28BrN5O3S2 and a molecular weight of 614.59 g/mol. Its IUPAC name is N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 121038937
• Molecular Formula: C27H28BrN5O3S2
• Molecular Weight: 614.59 g/mol
• Exact Mass: 613.08
• IUPAC Name: N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
• InChI: InChI=1S/C27H28BrN5O3S2/c1-19-6-9-21(10-7-19)38(35,36)31-23-5-3-2-4-22(23)26(34)29-12-13-32-14-16-33(17-15-32)27-30-24-11-8-20(28)18-25(24)37-27/h2-11,18,31H,12-17H2,1H3,(H,29,34)
• InChIKey: JLSNGWTXZTZZTE-UHFFFAOYSA-N
• XLogP: 4.72
• 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	614.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide (CID 121038937) is N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide.

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

The canonical SMILES for N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1.

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

The InChIKey is JLSNGWTXZTZZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O3S2/c1-19-6-9-21(10-7-19)38(35,36)31-23-5-3-2-4-22(23)26(34)29-12-13-32-14-16-33(17-15-32)27-30-24-11-8-20(28)18-25(24)37-27/h2-11,18,31H,12-17H2,1H3,(H,29,34).

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

N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 614.59 g/mol, XLogP of 4.72, 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-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121038937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).