benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C18H17ClFNO4S — CID 3335997

IUPACbenzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFNO4S/c19-15-11-14(20)8-9-17(15)26(23,24)21-10-4-7-16(21)18(22)25-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,12H2
InChIKeyBJCGMXRNQQBJDK-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.38
Rot. Bonds5

About benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 3335997) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID3335997
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Namebenzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFNO4S/c19-15-11-14(20)8-9-17(15)26(23,24)21-10-4-7-16(21)18(22)25-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,12H2
InChIKeyBJCGMXRNQQBJDK-UHFFFAOYSA-N
XLogP3.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
4-(4-Chloro-benzoyloxy)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569011
1-Benzenesulfonyl-4-(4-chloro-benzoyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569037
(3-Fluorophenyl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522127
benzyl (2S)-1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxylate
CID 8957654
(S)-1-(3-fluoro-benzenesulfonyl)-piperidine-2-carboxylic acid benzyl ester
CID 59428662
Benzyl 1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 66750607
Benzyl 1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 69900006
(2R)-1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylic acid
CID 118008148
(R)-methyl 2-(benzyloxymethyl)-1-(4-fluorophenylsulfonyl)pyrrolidine-2-carboxylate
CID 118008419
Methyl 1-(4-fluorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 122439745
[4-Fluoro-2-(phenylmethoxymethyl)phenyl]sulfonyl 1-methylpyrrolidine-2-carboxylate
CID 174796932

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 3335997) is benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is BJCGMXRNQQBJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c19-15-11-14(20)8-9-17(15)26(23,24)21-10-4-7-16(21)18(22)25-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,12H2.
What are the key properties of benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 397.86 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 3335997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).