benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate

C24H21FINO4S — CID 174821349

IUPACbenzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(I)cc2)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FINO4S/c25-19-8-12-21(13-9-19)32(29,30)23-22(18-6-10-20(26)11-7-18)14-15-27(23)24(28)31-16-17-4-2-1-3-5-17/h1-13,22-23H,14-16H2
InChIKeyHCNHPEXMNROTCK-UHFFFAOYSA-N
MW565.40 g/mol
LogP5.36
Rot. Bonds5

About benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate

benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate (PubChem CID 174821349) has the molecular formula C24H21FINO4S and a molecular weight of 565.40 g/mol. Its IUPAC name is benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
PubChem CID174821349
Molecular FormulaC24H21FINO4S
Molecular Weight565.40 g/mol
Exact Mass565.02
IUPAC Namebenzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(I)cc2)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FINO4S/c25-19-8-12-21(13-9-19)32(29,30)23-22(18-6-10-20(26)11-7-18)14-15-27(23)24(28)31-16-17-4-2-1-3-5-17/h1-13,22-23H,14-16H2
InChIKeyHCNHPEXMNROTCK-UHFFFAOYSA-N
XLogP5.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.40
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate (CID 174821349) is benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2ccc(I)cc2)C1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
The InChIKey is HCNHPEXMNROTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FINO4S/c25-19-8-12-21(13-9-19)32(29,30)23-22(18-6-10-20(26)11-7-18)14-15-27(23)24(28)31-16-17-4-2-1-3-5-17/h1-13,22-23H,14-16H2.
What are the key properties of benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate has a molecular weight of 565.40 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 174821349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).