3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride

C28H31ClFN5O4S2 — CID 121042274

About 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride

3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (PubChem CID 121042274) has the molecular formula C28H31ClFN5O4S2 and a molecular weight of 620.17 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• PubChem CID: 121042274
• Molecular Formula: C28H31ClFN5O4S2
• Molecular Weight: 620.17 g/mol
• Exact Mass: 619.15
• IUPAC Name: 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
• SMILES: COc1ccc(C)c2sc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)CC3)nc12.Cl
• InChI: InChI=1S/C28H30FN5O4S2.ClH/c1-19-6-11-24(38-2)25-26(19)39-28(31-25)34-16-14-33(15-17-34)13-12-30-27(35)20-4-3-5-22(18-20)32-40(36,37)23-9-7-21(29)8-10-23;/h3-11,18,32H,12-17H2,1-2H3,(H,30,35);1H
• InChIKey: QETALFMPBOOZAK-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.17
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

The IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride (CID 121042274) is 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride.

What is the SMILES notation for 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

The canonical SMILES for 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is COc1ccc(C)c2sc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)CC3)nc12.Cl.

What is the InChIKey of 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

The InChIKey is QETALFMPBOOZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S2.ClH/c1-19-6-11-24(38-2)25-26(19)39-28(31-25)34-16-14-33(15-17-34)13-12-30-27(35)20-4-3-5-22(18-20)32-40(36,37)23-9-7-21(29)8-10-23;/h3-11,18,32H,12-17H2,1-2H3,(H,30,35);1H.

What are the key properties of 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride?

3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride has a molecular weight of 620.17 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride is sourced from PubChem (CID 121042274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).