1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate

C20H18FNO5S — CID 151469335

IUPAC1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OC(C)S(=O)(=O)c3ccc(F)cc3)c[nH]2)cc1
InChIInChI=1S/C20H18FNO5S/c1-13(28(24,25)18-9-5-16(21)6-10-18)27-20(23)15-11-19(22-12-15)14-3-7-17(26-2)8-4-14/h3-13,22H,1-2H3
InChIKeyPKDCLPXTMMVDJP-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.81
Rot. Bonds6

About 1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate

1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 151469335) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
PubChem CID151469335
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OC(C)S(=O)(=O)c3ccc(F)cc3)c[nH]2)cc1
InChIInChI=1S/C20H18FNO5S/c1-13(28(24,25)18-9-5-16(21)6-10-18)27-20(23)15-11-19(22-12-15)14-3-7-17(26-2)8-4-14/h3-13,22H,1-2H3
InChIKeyPKDCLPXTMMVDJP-UHFFFAOYSA-N
XLogP3.81
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of 1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate (CID 151469335) is 1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for 1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate is COc1ccc(-c2cc(C(=O)OC(C)S(=O)(=O)c3ccc(F)cc3)c[nH]2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is PKDCLPXTMMVDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-13(28(24,25)18-9-5-16(21)6-10-18)27-20(23)15-11-19(22-12-15)14-3-7-17(26-2)8-4-14/h3-13,22H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate?
1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonylethyl 5-(4-methoxyphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 151469335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).