[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C19H17Cl2FN2O5S — CID 2442624

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H17Cl2FN2O5S/c20-12-8-13(21)10-14(9-12)23-18(25)11-29-19(26)16-5-3-7-24(16)30(27,28)17-6-2-1-4-15(17)22/h1-2,4,6,8-10,16H,3,5,7,11H2,(H,23,25)/t16-/m0/s1
InChIKeyOBXHMUUMMNBPPE-INIZCTEOSA-N
MW475.33 g/mol
LogP3.47
Rot. Bonds6

About [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2442624) has the molecular formula C19H17Cl2FN2O5S and a molecular weight of 475.33 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2442624
Molecular FormulaC19H17Cl2FN2O5S
Molecular Weight475.33 g/mol
Exact Mass474.02
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H17Cl2FN2O5S/c20-12-8-13(21)10-14(9-12)23-18(25)11-29-19(26)16-5-3-7-24(16)30(27,28)17-6-2-1-4-15(17)22/h1-2,4,6,8-10,16H,3,5,7,11H2,(H,23,25)/t16-/m0/s1
InChIKeyOBXHMUUMMNBPPE-INIZCTEOSA-N
XLogP3.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2448858
[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2437393
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4802676
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4269838
(4-methylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7569943
[2-(3,5-difluoroanilino)-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55936848
(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11930030
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 40942099
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999980
(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8581634
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598971

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2442624) is [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is OBXHMUUMMNBPPE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O5S/c20-12-8-13(21)10-14(9-12)23-18(25)11-29-19(26)16-5-3-7-24(16)30(27,28)17-6-2-1-4-15(17)22/h1-2,4,6,8-10,16H,3,5,7,11H2,(H,23,25)/t16-/m0/s1.
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 475.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2442624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).