methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate

C31H26F2N4O4S — CID 53341073

About methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate

methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate (PubChem CID 53341073) has the molecular formula C31H26F2N4O4S and a molecular weight of 588.64 g/mol. Its IUPAC name is methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate
• PubChem CID: 53341073
• Molecular Formula: C31H26F2N4O4S
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.16
• IUPAC Name: methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate
• SMILES: CCn1cc(-c2ccncc2)c(-c2cccc(N(c3ccccc3C(=O)OC)S(=O)(=O)c3cc(F)ccc3F)c2C)n1
• InChI: InChI=1S/C31H26F2N4O4S/c1-4-36-19-25(21-14-16-34-17-15-21)30(35-36)23-9-7-11-27(20(23)2)37(28-10-6-5-8-24(28)31(38)41-3)42(39,40)29-18-22(32)12-13-26(29)33/h5-19H,4H2,1-3H3
• InChIKey: AIKLTXSDGIIEGU-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate?

The IUPAC name of methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate (CID 53341073) is methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate.

What is the SMILES notation for methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate?

The canonical SMILES for methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate is CCn1cc(-c2ccncc2)c(-c2cccc(N(c3ccccc3C(=O)OC)S(=O)(=O)c3cc(F)ccc3F)c2C)n1.

What is the InChIKey of methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate?

The InChIKey is AIKLTXSDGIIEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O4S/c1-4-36-19-25(21-14-16-34-17-15-21)30(35-36)23-9-7-11-27(20(23)2)37(28-10-6-5-8-24(28)31(38)41-3)42(39,40)29-18-22(32)12-13-26(29)33/h5-19H,4H2,1-3H3.

What are the key properties of methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate?

methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate has a molecular weight of 588.64 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate is sourced from PubChem (CID 53341073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).