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

C28H31ClFN5O3S2 — CID 121042238

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

N-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 121042238) has the molecular formula C28H31ClFN5O3S2 and a molecular weight of 604.17 g/mol. Its IUPAC name is N-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 121042238
• Molecular Formula: C28H31ClFN5O3S2
• Molecular Weight: 604.17 g/mol
• Exact Mass: 603.15
• IUPAC Name: N-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: CCc1ccc2nc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)CC3)sc2c1.Cl
• InChI: InChI=1S/C28H30FN5O3S2.ClH/c1-2-20-6-11-25-26(18-20)38-28(31-25)34-16-14-33(15-17-34)13-12-30-27(35)21-4-3-5-23(19-21)32-39(36,37)24-9-7-22(29)8-10-24;/h3-11,18-19,32H,2,12-17H2,1H3,(H,30,35);1H
• InChIKey: VYEPFALDXSVHLA-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.17
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride (CID 121042238) is N-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride.

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

The canonical SMILES for N-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride is CCc1ccc2nc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)CC3)sc2c1.Cl.

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

The InChIKey is VYEPFALDXSVHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3S2.ClH/c1-2-20-6-11-25-26(18-20)38-28(31-25)34-16-14-33(15-17-34)13-12-30-27(35)21-4-3-5-23(19-21)32-39(36,37)24-9-7-22(29)8-10-24;/h3-11,18-19,32H,2,12-17H2,1H3,(H,30,35);1H.

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

N-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 604.17 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 121042238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).