methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

C20H15F3N4O5S — CID 168549731

IUPACmethyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2ccc(S(N)(=O)=O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O5S/c1-31-19(28)18-17(25)11(9-24)10-27(18)12-2-7-16(15(8-12)20(21,22)23)32-13-3-5-14(6-4-13)33(26,29)30/h2-8,10H,25H2,1H3,(H2,26,29,30)
InChIKeyBTBJHQMGNPUHKF-UHFFFAOYSA-N
MW480.42 g/mol
LogP3.18
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168549731) has the molecular formula C20H15F3N4O5S and a molecular weight of 480.42 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
PubChem CID168549731
Molecular FormulaC20H15F3N4O5S
Molecular Weight480.42 g/mol
Exact Mass480.07
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2ccc(S(N)(=O)=O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O5S/c1-31-19(28)18-17(25)11(9-24)10-27(18)12-2-7-16(15(8-12)20(21,22)23)32-13-3-5-14(6-4-13)33(26,29)30/h2-8,10H,25H2,1H3,(H2,26,29,30)
InChIKeyBTBJHQMGNPUHKF-UHFFFAOYSA-N
XLogP3.18
TPSA150.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-amino-1-[4-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511789
methyl 3-amino-4-cyano-1-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549781
methyl 3-amino-1-[4-(4-chlorophenoxy)-3-(hydroxymethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548317
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]pyrrole-2-carboxylate
CID 168550215
methyl 3-amino-4-cyano-1-[4-fluoro-3-(methylsulfamoyl)phenyl]pyrrole-2-carboxylate
CID 168549146
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548046
methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547504
methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate
CID 168546386

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (CID 168549731) is methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Oc2ccc(S(N)(=O)=O)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is BTBJHQMGNPUHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O5S/c1-31-19(28)18-17(25)11(9-24)10-27(18)12-2-7-16(15(8-12)20(21,22)23)32-13-3-5-14(6-4-13)33(26,29)30/h2-8,10H,25H2,1H3,(H2,26,29,30).
What are the key properties of methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 480.42 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).