benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate

C18H17F2NO4S — CID 4987592

IUPACbenzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H17F2NO4S/c19-14-8-9-17(15(20)11-14)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
InChIKeyUOWQNGKEZNWVMC-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.86
Rot. Bonds5

About benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate

benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 4987592) has the molecular formula C18H17F2NO4S and a molecular weight of 381.40 g/mol. Its IUPAC name is benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID4987592
Molecular FormulaC18H17F2NO4S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Namebenzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H17F2NO4S/c19-14-8-9-17(15(20)11-14)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
InChIKeyUOWQNGKEZNWVMC-UHFFFAOYSA-N
XLogP2.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 4987592) is benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(OCc1ccccc1)C1CCCN1S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is UOWQNGKEZNWVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4S/c19-14-8-9-17(15(20)11-14)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-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 4987592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).