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

C32H27FN4O7S2 — CID 53378940

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

2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 53378940) has the molecular formula C32H27FN4O7S2 and a molecular weight of 662.72 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 53378940
• Molecular Formula: C32H27FN4O7S2
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.13
• IUPAC Name: 2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-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(-c4nc5ccc(NS(C)(=O)=O)cc5o4)c3)cc12
• InChI: InChI=1S/C32H27FN4O7S2/c1-34-31(38)29-24-16-23(26(37(2)46(4,41)42)17-27(24)43-30(29)18-8-10-21(33)11-9-18)19-6-5-7-20(14-19)32-35-25-13-12-22(15-28(25)44-32)36-45(3,39)40/h5-17,36H,1-4H3,(H,34,38)
• InChIKey: YSJLSRSROGOQEE-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 151.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 53378940) is 2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-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(-c4nc5ccc(NS(C)(=O)=O)cc5o4)c3)cc12.

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

The InChIKey is YSJLSRSROGOQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O7S2/c1-34-31(38)29-24-16-23(26(37(2)46(4,41)42)17-27(24)43-30(29)18-8-10-21(33)11-9-18)19-6-5-7-20(14-19)32-35-25-13-12-22(15-28(25)44-32)36-45(3,39)40/h5-17,36H,1-4H3,(H,34,38).

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

2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 662.72 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53378940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).