5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C31H22ClF2N3O5S — CID 123235627

About 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123235627) has the molecular formula C31H22ClF2N3O5S and a molecular weight of 622.05 g/mol. Its IUPAC name is 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123235627
• Molecular Formula: C31H22ClF2N3O5S
• Molecular Weight: 622.05 g/mol
• Exact Mass: 621.09
• IUPAC Name: 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(F)cc(-c4nc5c(Cl)cccc5o4)c3)cc12
• InChI: InChI=1S/C31H22ClF2N3O5S/c1-35-30(38)27-22-14-21(17-11-18(13-20(34)12-17)31-36-28-23(32)5-4-6-25(28)42-31)24(37(2)43(3,39)40)15-26(22)41-29(27)16-7-9-19(33)10-8-16/h4-15H,1-3H3,(H,35,38)
• InChIKey: NLXOAZQNZZGHFO-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 105.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.05
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123235627) is 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(F)cc(-c4nc5c(Cl)cccc5o4)c3)cc12.

What is the InChIKey of 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is NLXOAZQNZZGHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF2N3O5S/c1-35-30(38)27-22-14-21(17-11-18(13-20(34)12-17)31-36-28-23(32)5-4-6-25(28)42-31)24(37(2)43(3,39)40)15-26(22)41-29(27)16-7-9-19(33)10-8-16/h4-15H,1-3H3,(H,35,38).

What are the key properties of 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 622.05 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123235627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).