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

C24H21FINO4S — CID 118207995

IUPACbenzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21FINO4S/c25-20-8-12-22(13-9-20)32(29,30)24(19-6-10-21(26)11-7-19)14-15-27(17-24)23(28)31-16-18-4-2-1-3-5-18/h1-13H,14-17H2
InChIKeyDSMRPYCWSIKLNO-UHFFFAOYSA-N
MW565.40 g/mol
LogP5.14
Rot. Bonds5

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

benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate (PubChem CID 118207995) has the molecular formula C24H21FINO4S and a molecular weight of 565.40 g/mol. Its IUPAC name is benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
PubChem CID118207995
Molecular FormulaC24H21FINO4S
Molecular Weight565.40 g/mol
Exact Mass565.02
IUPAC Namebenzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21FINO4S/c25-20-8-12-22(13-9-20)32(29,30)24(19-6-10-21(26)11-7-19)14-15-27(17-24)23(28)31-16-18-4-2-1-3-5-18/h1-13H,14-17H2
InChIKeyDSMRPYCWSIKLNO-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 118207831
(R)-tert-butyl 3-(3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl)-3-((4-fluorophenyl)sulfonyl)pyrrolidine-1-carboxylate
CID 118207936
Tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 118208062
1-(4-(4-(4-(2-((2,6-Difluorobenzyl)oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl)-4-((4-fluorophenyl)sulfonyl)piperidine-1-carbonyl)piperazin-1-yl)ethanone
CID 118209041
(S)-benzyl 3-((4-fluorophenyl)sulfonyl)-3-(4-iodophenyl)pyrrolidine-1-carboxylate
CID 118217543
1-[3-(Benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidin-1-yl]ethanone
CID 118217618
1-[3-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118217625
Methyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 118217696
Methyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 118217697
Propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 118217698
Tert-butyl 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 118217699
2-Methylpropyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 118217700

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate (CID 118207995) is benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
The InChIKey is DSMRPYCWSIKLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FINO4S/c25-20-8-12-22(13-9-20)32(29,30)24(19-6-10-21(26)11-7-19)14-15-27(17-24)23(28)31-16-18-4-2-1-3-5-18/h1-13H,14-17H2.
What are the key properties of benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate has a molecular weight of 565.40 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118207995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).