phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate

C23H19FINO4S — CID 174821524

IUPACphenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CC[C@@](c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H19FINO4S/c24-18-8-12-21(13-9-18)31(28,29)23(17-6-10-19(25)11-7-17)14-15-26(16-23)22(27)30-20-4-2-1-3-5-20/h1-13H,14-16H2/t23-/m1/s1
InChIKeyKFRWQRMBGXXMIY-HSZRJFAPSA-N
MW551.38 g/mol
LogP5.00
Rot. Bonds4

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

phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate (PubChem CID 174821524) has the molecular formula C23H19FINO4S and a molecular weight of 551.38 g/mol. Its IUPAC name is phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
PubChem CID174821524
Molecular FormulaC23H19FINO4S
Molecular Weight551.38 g/mol
Exact Mass551.01
IUPAC Namephenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CC[C@@](c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H19FINO4S/c24-18-8-12-21(13-9-18)31(28,29)23(17-6-10-19(25)11-7-17)14-15-26(16-23)22(27)30-20-4-2-1-3-5-20/h1-13H,14-16H2/t23-/m1/s1
InChIKeyKFRWQRMBGXXMIY-HSZRJFAPSA-N
XLogP5.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.38
LogP ≤ 55.00
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

(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid
CID 174821526
benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 123454368
benzyl (3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carboxylate
CID 118209295
(1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217589
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 118217574
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone
CID 118217599
1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 123424842
4-[2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 118217688
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
CID 123176059
N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 123803073
4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 118208170
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 123180922

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate (CID 174821524) is phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate is O=C(Oc1ccccc1)N1CC[C@@](c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
The InChIKey is KFRWQRMBGXXMIY-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H19FINO4S/c24-18-8-12-21(13-9-18)31(28,29)23(17-6-10-19(25)11-7-17)14-15-26(16-23)22(27)30-20-4-2-1-3-5-20/h1-13H,14-16H2/t23-/m1/s1.
What are the key properties of phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate?
phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate has a molecular weight of 551.38 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 174821524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).