methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate

C22H19F2NO5S — CID 178134437

IUPACmethyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2cccc(F)c2)c(-c2c(F)cccc2OC)c1C1CC1
InChIInChI=1S/C22H19F2NO5S/c1-29-18-8-4-7-17(24)20(18)21-19(13-9-10-13)16(22(26)30-2)12-25(21)31(27,28)15-6-3-5-14(23)11-15/h3-8,11-13H,9-10H2,1-2H3
InChIKeyNZJNGZNWQYUKEV-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.34
Rot. Bonds6

About methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate

methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate (PubChem CID 178134437) has the molecular formula C22H19F2NO5S and a molecular weight of 447.46 g/mol. Its IUPAC name is methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate
PubChem CID178134437
Molecular FormulaC22H19F2NO5S
Molecular Weight447.46 g/mol
Exact Mass447.10
IUPAC Namemethyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2cccc(F)c2)c(-c2c(F)cccc2OC)c1C1CC1
InChIInChI=1S/C22H19F2NO5S/c1-29-18-8-4-7-17(24)20(18)21-19(13-9-10-13)16(22(26)30-2)12-25(21)31(27,28)15-6-3-5-14(23)11-15/h3-8,11-13H,9-10H2,1-2H3
InChIKeyNZJNGZNWQYUKEV-UHFFFAOYSA-N
XLogP4.34
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate (CID 178134437) is methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate is COC(=O)c1cn(S(=O)(=O)c2cccc(F)c2)c(-c2c(F)cccc2OC)c1C1CC1.
What is the InChIKey of methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate?
The InChIKey is NZJNGZNWQYUKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO5S/c1-29-18-8-4-7-17(24)20(18)21-19(13-9-10-13)16(22(26)30-2)12-25(21)31(27,28)15-6-3-5-14(23)11-15/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate?
methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate has a molecular weight of 447.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 178134437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).