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

C34H29F2N5O6S — CID 123711954

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

2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)-2-methoxyethyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123711954) has the molecular formula C34H29F2N5O6S and a molecular weight of 673.70 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)-2-methoxyethyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)-2-methoxyethyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123711954
• Molecular Formula: C34H29F2N5O6S
• Molecular Weight: 673.70 g/mol
• Exact Mass: 673.18
• IUPAC Name: 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)-2-methoxyethyl]-4-oxo-1,2,3-benzotriazin-6-yl]-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(-c3ccc4nnn(C(COC)c5ccc(F)cc5)c(=O)c4c3)cc12
• InChI: InChI=1S/C34H29F2N5O6S/c1-37-33(42)31-26-16-24(28(40(2)48(4,44)45)17-30(26)47-32(31)20-7-12-23(36)13-8-20)21-9-14-27-25(15-21)34(43)41(39-38-27)29(18-46-3)19-5-10-22(35)11-6-19/h5-17,29H,18H2,1-4H3,(H,37,42)
• InChIKey: YTOCFEHRXHCGHM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 136.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.70
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)-2-methoxyethyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123711954) is 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)-2-methoxyethyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)-2-methoxyethyl]-4-oxo-1,2,3-benzotriazin-6-yl]-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(-c3ccc4nnn(C(COC)c5ccc(F)cc5)c(=O)c4c3)cc12.

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

The InChIKey is YTOCFEHRXHCGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O6S/c1-37-33(42)31-26-16-24(28(40(2)48(4,44)45)17-30(26)47-32(31)20-7-12-23(36)13-8-20)21-9-14-27-25(15-21)34(43)41(39-38-27)29(18-46-3)19-5-10-22(35)11-6-19/h5-17,29H,18H2,1-4H3,(H,37,42).

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

2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)-2-methoxyethyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 673.70 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[3-[1-(4-fluorophenyl)-2-methoxyethyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123711954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).