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

C33H26F3N3O6S — CID 88903261

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

5-[3-(7-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 88903261) has the molecular formula C33H26F3N3O6S and a molecular weight of 649.65 g/mol. Its IUPAC name is 5-[3-(7-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(7-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 88903261
• Molecular Formula: C33H26F3N3O6S
• Molecular Weight: 649.65 g/mol
• Exact Mass: 649.15
• IUPAC Name: 5-[3-(7-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5cccc(F)c5o4)c3)cc12
• InChI: InChI=1S/C33H26F3N3O6S/c1-37-32(40)29-22-16-21(19-9-12-27(43-2)23(15-19)33-38-25-6-4-5-24(36)31(25)45-33)26(39(14-13-34)46(3,41)42)17-28(22)44-30(29)18-7-10-20(35)11-8-18/h4-12,15-17H,13-14H2,1-3H3,(H,37,40)
• InChIKey: XZMPKSQFXVZJOP-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 114.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.65
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-(7-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 88903261) is 5-[3-(7-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[3-(7-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5cccc(F)c5o4)c3)cc12.

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

The InChIKey is XZMPKSQFXVZJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3O6S/c1-37-32(40)29-22-16-21(19-9-12-27(43-2)23(15-19)33-38-25-6-4-5-24(36)31(25)45-33)26(39(14-13-34)46(3,41)42)17-28(22)44-30(29)18-7-10-20(35)11-8-18/h4-12,15-17H,13-14H2,1-3H3,(H,37,40).

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

5-[3-(7-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 649.65 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(7-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 88903261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).