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

C27H29ClFN5O3S2 — CID 121044659

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

4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (PubChem CID 121044659) has the molecular formula C27H29ClFN5O3S2 and a molecular weight of 590.15 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• PubChem CID: 121044659
• Molecular Formula: C27H29ClFN5O3S2
• Molecular Weight: 590.15 g/mol
• Exact Mass: 589.14
• IUPAC Name: 4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• SMILES: Cc1ccc2nc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4)CC3)sc2c1.Cl
• InChI: InChI=1S/C27H28FN5O3S2.ClH/c1-19-2-11-24-25(18-19)37-27(30-24)33-16-14-32(15-17-33)13-12-29-26(34)20-3-7-22(8-4-20)31-38(35,36)23-9-5-21(28)6-10-23;/h2-11,18,31H,12-17H2,1H3,(H,29,34);1H
• InChIKey: HYFNZNFKPYXGAN-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 4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

The IUPAC name of 4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (CID 121044659) is 4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

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

The canonical SMILES for 4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is Cc1ccc2nc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4)CC3)sc2c1.Cl.

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

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

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

4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]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 4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 121044659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).