5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C31H23ClFN3O5S — CID 53465076

About 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 53465076) has the molecular formula C31H23ClFN3O5S and a molecular weight of 604.06 g/mol. Its IUPAC name is 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 53465076
• Molecular Formula: C31H23ClFN3O5S
• Molecular Weight: 604.06 g/mol
• Exact Mass: 603.10
• IUPAC Name: 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-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(-c3cccc(-c4nc5cccc(Cl)c5o4)c3)cc12
• InChI: InChI=1S/C31H23ClFN3O5S/c1-34-30(37)27-22-15-21(18-6-4-7-19(14-18)31-35-24-9-5-8-23(32)29(24)41-31)25(36(2)42(3,38)39)16-26(22)40-28(27)17-10-12-20(33)13-11-17/h4-16H,1-3H3,(H,34,37)
• InChIKey: LVJQDDCARMNNMF-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 105.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.06
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 53465076) is 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-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(-c3cccc(-c4nc5cccc(Cl)c5o4)c3)cc12.

What is the InChIKey of 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is LVJQDDCARMNNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClFN3O5S/c1-34-30(37)27-22-15-21(18-6-4-7-19(14-18)31-35-24-9-5-8-23(32)29(24)41-31)25(36(2)42(3,38)39)16-26(22)40-28(27)17-10-12-20(33)13-11-17/h4-16H,1-3H3,(H,34,37).

What are the key properties of 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 604.06 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53465076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).