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

C27H28FN5O4S2 — CID 121045552

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

N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121045552) has the molecular formula C27H28FN5O4S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 121045552
• Molecular Formula: C27H28FN5O4S2
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.16
• IUPAC Name: N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCN(c4nc5c(F)cccc5s4)CC3)cc2)cc1
• InChI: InChI=1S/C27H28FN5O4S2/c1-37-21-9-11-22(12-10-21)39(35,36)31-20-7-5-19(6-8-20)26(34)29-13-14-32-15-17-33(18-16-32)27-30-25-23(28)3-2-4-24(25)38-27/h2-12,31H,13-18H2,1H3,(H,29,34)
• InChIKey: MFBODBKOAUNXRA-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 N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The IUPAC name of N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121045552) is N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

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

The canonical SMILES for N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCN(c4nc5c(F)cccc5s4)CC3)cc2)cc1.

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

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

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

N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]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 N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121045552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).