4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine

C19H17F3N2O2S — CID 141133970

IUPAC4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine
SMILESCc1c(N)cn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F3N2O2S/c1-12-17(23)11-24(13-7-9-14(10-8-13)27(2,25)26)18(12)15-5-3-4-6-16(15)19(20,21)22/h3-11H,23H2,1-2H3
InChIKeyCEBWRJIRLORNIF-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.46
Rot. Bonds3

About 4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine

4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine (PubChem CID 141133970) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine.

Molecular Properties

Compound Name4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine
PubChem CID141133970
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine
SMILESCc1c(N)cn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F3N2O2S/c1-12-17(23)11-24(13-7-9-14(10-8-13)27(2,25)26)18(12)15-5-3-4-6-16(15)19(20,21)22/h3-11H,23H2,1-2H3
InChIKeyCEBWRJIRLORNIF-UHFFFAOYSA-N
XLogP4.46
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine?
The IUPAC name of 4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine (CID 141133970) is 4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine.
What is the SMILES notation for 4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine?
The canonical SMILES for 4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine is Cc1c(N)cn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine?
The InChIKey is CEBWRJIRLORNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-12-17(23)11-24(13-7-9-14(10-8-13)27(2,25)26)18(12)15-5-3-4-6-16(15)19(20,21)22/h3-11H,23H2,1-2H3.
What are the key properties of 4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine?
4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine has a molecular weight of 394.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrol-3-amine is sourced from PubChem (CID 141133970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).