methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate

C20H22FNO4S — CID 86584369

IUPACmethyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
SMILESCCc1ccc(S(=O)(=O)N2C(C(=O)OC)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S/c1-3-14-4-10-17(11-5-14)27(24,25)22-18(12-13-19(22)20(23)26-2)15-6-8-16(21)9-7-15/h4-11,18-19H,3,12-13H2,1-2H3
InChIKeyIWXMHLLMQPITOF-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.46
Rot. Bonds5

About methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate

methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 86584369) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
PubChem CID86584369
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Namemethyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
SMILESCCc1ccc(S(=O)(=O)N2C(C(=O)OC)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO4S/c1-3-14-4-10-17(11-5-14)27(24,25)22-18(12-13-19(22)20(23)26-2)15-6-8-16(21)9-7-15/h4-11,18-19H,3,12-13H2,1-2H3
InChIKeyIWXMHLLMQPITOF-UHFFFAOYSA-N
XLogP3.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747521
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791
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tert-butyl (2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate (CID 86584369) is methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate is CCc1ccc(S(=O)(=O)N2C(C(=O)OC)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is IWXMHLLMQPITOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-3-14-4-10-17(11-5-14)27(24,25)22-18(12-13-19(22)20(23)26-2)15-6-8-16(21)9-7-15/h4-11,18-19H,3,12-13H2,1-2H3.
What are the key properties of methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate?
methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 86584369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).