5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C32H27FN4O4S2 — CID 71139961

About 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71139961) has the molecular formula C32H27FN4O4S2 and a molecular weight of 614.72 g/mol. Its IUPAC name is 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 71139961
• Molecular Formula: C32H27FN4O4S2
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.15
• IUPAC Name: 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2nc3ccc(CN)cc3s2)c1
• InChI: InChI=1S/C32H27FN4O4S2/c1-3-43(39,40)37-26-16-27-24(29(31(38)35-2)30(41-27)19-8-10-22(33)11-9-19)15-23(26)20-5-4-6-21(14-20)32-36-25-12-7-18(17-34)13-28(25)42-32/h4-16,37H,3,17,34H2,1-2H3,(H,35,38)
• InChIKey: SJLWHYZEEMHYJS-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71139961) is 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2nc3ccc(CN)cc3s2)c1.

What is the InChIKey of 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is SJLWHYZEEMHYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O4S2/c1-3-43(39,40)37-26-16-27-24(29(31(38)35-2)30(41-27)19-8-10-22(33)11-9-19)15-23(26)20-5-4-6-21(14-20)32-36-25-12-7-18(17-34)13-28(25)42-32/h4-16,37H,3,17,34H2,1-2H3,(H,35,38).

What are the key properties of 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 614.72 g/mol, XLogP of 6.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[6-(aminomethyl)-1,3-benzothiazol-2-yl]phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71139961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).