ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate

C21H20FNO4S — CID 15462464

IUPACethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4S/c1-4-27-21(24)18-13(2)23-20(19(18)14-5-9-16(22)10-6-14)15-7-11-17(12-8-15)28(3,25)26/h5-12,23H,4H2,1-3H3
InChIKeyMKGPBTFMEWIRGO-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.38
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 15462464) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID15462464
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Nameethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C21H20FNO4S/c1-4-27-21(24)18-13(2)23-20(19(18)14-5-9-16(22)10-6-14)15-7-11-17(12-8-15)28(3,25)26/h5-12,23H,4H2,1-3H3
InChIKeyMKGPBTFMEWIRGO-UHFFFAOYSA-N
XLogP4.38
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate (CID 15462464) is ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is MKGPBTFMEWIRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-4-27-21(24)18-13(2)23-20(19(18)14-5-9-16(22)10-6-14)15-7-11-17(12-8-15)28(3,25)26/h5-12,23H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 15462464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).