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

C29H33N5O3S2 — CID 121044278

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

N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121044278) has the molecular formula C29H33N5O3S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 121044278
• Molecular Formula: C29H33N5O3S2
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.20
• IUPAC Name: N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: CCc1cccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)CC3)nc12
• InChI: InChI=1S/C29H33N5O3S2/c1-3-22-5-4-6-26-27(22)31-29(38-26)34-19-17-33(18-20-34)16-15-30-28(35)23-9-11-24(12-10-23)32-39(36,37)25-13-7-21(2)8-14-25/h4-14,32H,3,15-20H2,1-2H3,(H,30,35)
• InChIKey: BNEBBFSLAPPGHA-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.75
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-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 121044278) is N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

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

The canonical SMILES for N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is CCc1cccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)CC3)nc12.

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

The InChIKey is BNEBBFSLAPPGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S2/c1-3-22-5-4-6-26-27(22)31-29(38-26)34-19-17-33(18-20-34)16-15-30-28(35)23-9-11-24(12-10-23)32-39(36,37)25-13-7-21(2)8-14-25/h4-14,32H,3,15-20H2,1-2H3,(H,30,35).

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

N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 563.75 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121044278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).