[3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate

C20H18FNO4S — CID 139252326

IUPAC[3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccc(F)cc2)ccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18FNO4S/c1-14-3-9-18(10-4-14)27(24,25)22-12-11-19(20(22)13-26-15(2)23)16-5-7-17(21)8-6-16/h3-12H,13H2,1-2H3
InChIKeyITLTYHMENDICMF-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.90
Rot. Bonds5

About [3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate

[3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate (PubChem CID 139252326) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate
PubChem CID139252326
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Name[3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccc(F)cc2)ccn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18FNO4S/c1-14-3-9-18(10-4-14)27(24,25)22-12-11-19(20(22)13-26-15(2)23)16-5-7-17(21)8-6-16/h3-12H,13H2,1-2H3
InChIKeyITLTYHMENDICMF-UHFFFAOYSA-N
XLogP3.90
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-{1-[1-(2-Ethoxyethyl)-1H-pyrrol-2-yl]-2,2,2-trifluoro-1-hydroxyethyl}-phenyl)-N-methyl-benzenesulfonamide
CID 21943462
N-(4-{1-[1-(2-Methoxyethyl)-1H-pyrrol-2-yl]-2,2,2-trifluoro-1-methoxyethyl}-phenyl)-N-methyl-benzenesulfonamide
CID 22042635
(4-Sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
CID 10578334
(4-Sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate
CID 10698231
(4-Sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
CID 10815580
[2-[4-(4,5-Dihydro-1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
CID 154963858
N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide
CID 22042622
Ethyl 1-(4-methylphenyl)sulfonyl-2-phenylpyrrole-3-carboxylate
CID 51359206
N-[4-[methoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide
CID 70683214
4-(Methoxymethyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrole
CID 70688086
N-[4-[ethoxy-[1-(2-methoxyethyl)pyrrol-2-yl]methyl]phenyl]-N-methylbenzenesulfonamide
CID 70691624
2-[[1-[4-(Trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxymethyl]pyridine
CID 71846469

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate?
The IUPAC name of [3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate (CID 139252326) is [3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate.
What is the SMILES notation for [3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate?
The canonical SMILES for [3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate is CC(=O)OCc1c(-c2ccc(F)cc2)ccn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate?
The InChIKey is ITLTYHMENDICMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-14-3-9-18(10-4-14)27(24,25)22-12-11-19(20(22)13-26-15(2)23)16-5-7-17(21)8-6-16/h3-12H,13H2,1-2H3.
What are the key properties of [3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate?
[3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate has a molecular weight of 387.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl acetate is sourced from PubChem (CID 139252326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).