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

C27H28FN5O4S2 — CID 121042257

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

3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 121042257) has the molecular formula C27H28FN5O4S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 121042257
• Molecular Formula: C27H28FN5O4S2
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.16
• IUPAC Name: 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• SMILES: COc1cccc2sc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)CC3)nc12
• InChI: InChI=1S/C27H28FN5O4S2/c1-37-23-6-3-7-24-25(23)30-27(38-24)33-16-14-32(15-17-33)13-12-29-26(34)19-4-2-5-21(18-19)31-39(35,36)22-10-8-20(28)9-11-22/h2-11,18,31H,12-17H2,1H3,(H,29,34)
• InChIKey: BHRZHFPJPKFNDC-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	3.80
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-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (CID 121042257) is 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

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

The canonical SMILES for 3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is COc1cccc2sc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)CC3)nc12.

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

The InChIKey is BHRZHFPJPKFNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4S2/c1-37-23-6-3-7-24-25(23)30-27(38-24)33-16-14-32(15-17-33)13-12-29-26(34)19-4-2-5-21(18-19)31-39(35,36)22-10-8-20(28)9-11-22/h2-11,18,31H,12-17H2,1H3,(H,29,34).

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

3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 569.68 g/mol, XLogP of 3.80, 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-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 121042257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).