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

C27H29ClFN5O3S2 — CID 121044269

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

N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 121044269) has the molecular formula C27H29ClFN5O3S2 and a molecular weight of 590.15 g/mol. Its IUPAC name is N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 121044269
• Molecular Formula: C27H29ClFN5O3S2
• Molecular Weight: 590.15 g/mol
• Exact Mass: 589.14
• IUPAC Name: N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCN(c4nc5ccc(F)cc5s4)CC3)cc2)cc1.Cl
• InChI: InChI=1S/C27H28FN5O3S2.ClH/c1-19-2-9-23(10-3-19)38(35,36)31-22-7-4-20(5-8-22)26(34)29-12-13-32-14-16-33(17-15-32)27-30-24-11-6-21(28)18-25(24)37-27;/h2-11,18,31H,12-17H2,1H3,(H,29,34);1H
• InChIKey: KYYPTCXRLSIJPV-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.15
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (CID 121044269) is N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

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

The canonical SMILES for N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCN(c4nc5ccc(F)cc5s4)CC3)cc2)cc1.Cl.

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

The InChIKey is KYYPTCXRLSIJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S2.ClH/c1-19-2-9-23(10-3-19)38(35,36)31-22-7-4-20(5-8-22)26(34)29-12-13-32-14-16-33(17-15-32)27-30-24-11-6-21(28)18-25(24)37-27;/h2-11,18,31H,12-17H2,1H3,(H,29,34);1H.

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

N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 590.15 g/mol, XLogP of 4.52, 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-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 121044269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).