4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole

C22H24FN3O5S2 — CID 90404508

IUPAC4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](OCc3ccc(S(C)(=O)=O)cc3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H24FN3O5S2/c1-25-13-22(24-15-25)33(29,30)26-11-20(17-5-7-18(23)8-6-17)21(12-26)31-14-16-3-9-19(10-4-16)32(2,27)28/h3-10,13,15,20-21H,11-12,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyPKGMRKFUJDCHII-LEWJYISDSA-N
MW493.58 g/mol
LogP2.34
Rot. Bonds7

About 4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole

4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole (PubChem CID 90404508) has the molecular formula C22H24FN3O5S2 and a molecular weight of 493.58 g/mol. Its IUPAC name is 4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole.

Molecular Properties

Compound Name4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
PubChem CID90404508
Molecular FormulaC22H24FN3O5S2
Molecular Weight493.58 g/mol
Exact Mass493.11
IUPAC Name4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](OCc3ccc(S(C)(=O)=O)cc3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H24FN3O5S2/c1-25-13-22(24-15-25)33(29,30)26-11-20(17-5-7-18(23)8-6-17)21(12-26)31-14-16-3-9-19(10-4-16)32(2,27)28/h3-10,13,15,20-21H,11-12,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyPKGMRKFUJDCHII-LEWJYISDSA-N
XLogP2.34
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The IUPAC name of 4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole (CID 90404508) is 4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole.
What is the SMILES notation for 4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The canonical SMILES for 4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole is Cn1cnc(S(=O)(=O)N2C[C@@H](OCc3ccc(S(C)(=O)=O)cc3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The InChIKey is PKGMRKFUJDCHII-LEWJYISDSA-N. The full InChI is InChI=1S/C22H24FN3O5S2/c1-25-13-22(24-15-25)33(29,30)26-11-20(17-5-7-18(23)8-6-17)21(12-26)31-14-16-3-9-19(10-4-16)32(2,27)28/h3-10,13,15,20-21H,11-12,14H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole has a molecular weight of 493.58 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-(4-fluorophenyl)-4-[(4-methylsulfonylphenyl)methoxy]pyrrolidin-1-yl]sulfonyl-1-methylimidazole is sourced from PubChem (CID 90404508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).