ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate

C19H16FNO4S — CID 66924523

IUPACethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c1F
InChIInChI=1S/C19H16FNO4S/c1-2-25-19(22)16-13-17(14-9-5-3-6-10-14)21(18(16)20)26(23,24)15-11-7-4-8-12-15/h3-13H,2H2,1H3
InChIKeyIQPHRWJGPWBWCU-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.71
Rot. Bonds5

About ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate

ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate (PubChem CID 66924523) has the molecular formula C19H16FNO4S and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
PubChem CID66924523
Molecular FormulaC19H16FNO4S
Molecular Weight373.41 g/mol
Exact Mass373.08
IUPAC Nameethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c1F
InChIInChI=1S/C19H16FNO4S/c1-2-25-19(22)16-13-17(14-9-5-3-6-10-14)21(18(16)20)26(23,24)15-11-7-4-8-12-15/h3-13H,2H2,1H3
InChIKeyIQPHRWJGPWBWCU-UHFFFAOYSA-N
XLogP3.71
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate
CID 102196268
ethyl 1-benzyl-5-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 11198830
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3397645
ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate
CID 162420887
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate (CID 66924523) is ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(S(=O)(=O)c2ccccc2)c1F.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate?
The InChIKey is IQPHRWJGPWBWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4S/c1-2-25-19(22)16-13-17(14-9-5-3-6-10-14)21(18(16)20)26(23,24)15-11-7-4-8-12-15/h3-13H,2H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate?
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 66924523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).