4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole

C22H19FN2O3S — CID 175421676

IUPAC4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3c(C)noc3C)c2)c1
InChIInChI=1S/C22H19FN2O3S/c1-14-11-21(19-9-4-5-10-20(19)23)25(13-14)29(26,27)18-8-6-7-17(12-18)22-15(2)24-28-16(22)3/h4-13H,1-3H3
InChIKeyBALLSTGJJOMFQM-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.11
Rot. Bonds4

About 4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole

4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 175421676) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole
PubChem CID175421676
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3c(C)noc3C)c2)c1
InChIInChI=1S/C22H19FN2O3S/c1-14-11-21(19-9-4-5-10-20(19)23)25(13-14)29(26,27)18-8-6-7-17(12-18)22-15(2)24-28-16(22)3/h4-13H,1-3H3
InChIKeyBALLSTGJJOMFQM-UHFFFAOYSA-N
XLogP5.11
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole (CID 175421676) is 4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole is Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3c(C)noc3C)c2)c1.
What is the InChIKey of 4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is BALLSTGJJOMFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-14-11-21(19-9-4-5-10-20(19)23)25(13-14)29(26,27)18-8-6-7-17(12-18)22-15(2)24-28-16(22)3/h4-13H,1-3H3.
What are the key properties of 4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole?
4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 410.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 175421676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).