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

C31H26F2N4O4S — CID 53341073

IUPACmethyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(N(c3ccccc3C(=O)OC)S(=O)(=O)c3cc(F)ccc3F)c2C)n1
InChIInChI=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
InChIKeyAIKLTXSDGIIEGU-UHFFFAOYSA-N
MW588.64 g/mol
LogP6.53
Rot. Bonds8

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 Namemethyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate
PubChem CID53341073
Molecular FormulaC31H26F2N4O4S
Molecular Weight588.64 g/mol
Exact Mass588.16
IUPAC Namemethyl 2-[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]benzoate
SMILESCCn1cc(-c2ccncc2)c(-c2cccc(N(c3ccccc3C(=O)OC)S(=O)(=O)c3cc(F)ccc3F)c2C)n1
InChIInChI=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
InChIKeyAIKLTXSDGIIEGU-UHFFFAOYSA-N
XLogP6.53
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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).