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

C28H30ClN5O4S2 — CID 121041275

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

2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 121041275) has the molecular formula C28H30ClN5O4S2 and a molecular weight of 600.17 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 121041275
• Molecular Formula: C28H30ClN5O4S2
• Molecular Weight: 600.17 g/mol
• Exact Mass: 599.14
• IUPAC Name: 2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• SMILES: CCOc1cccc2sc(N3CCN(CCNC(=O)c4ccccc4NS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12
• InChI: InChI=1S/C28H30ClN5O4S2/c1-2-38-24-8-5-9-25-26(24)31-28(39-25)34-18-16-33(17-19-34)15-14-30-27(35)22-6-3-4-7-23(22)32-40(36,37)21-12-10-20(29)11-13-21/h3-13,32H,2,14-19H2,1H3,(H,30,35)
• InChIKey: IUNCMVSANQMUSM-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.17
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (CID 121041275) is 2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is CCOc1cccc2sc(N3CCN(CCNC(=O)c4ccccc4NS(=O)(=O)c4ccc(Cl)cc4)CC3)nc12.

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

The InChIKey is IUNCMVSANQMUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4S2/c1-2-38-24-8-5-9-25-26(24)31-28(39-25)34-18-16-33(17-19-34)15-14-30-27(35)22-6-3-4-7-23(22)32-40(36,37)21-12-10-20(29)11-13-21/h3-13,32H,2,14-19H2,1H3,(H,30,35).

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

2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 600.17 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 121041275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).