(3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone

C21H19ClFN3O3S — CID 129110397

IUPAC(3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
SMILESCn1cnc(S(=O)(=O)N2C[C@H](C(=O)c3cccc(Cl)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19ClFN3O3S/c1-25-12-20(24-13-25)30(28,29)26-10-18(14-5-7-17(23)8-6-14)19(11-26)21(27)15-3-2-4-16(22)9-15/h2-9,12-13,18-19H,10-11H2,1H3/t18-,19+/m1/s1
InChIKeyZUKREDVPMGNGMP-MOPGFXCFSA-N
MW447.92 g/mol
LogP3.50
Rot. Bonds5

About (3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone

(3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone (PubChem CID 129110397) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
PubChem CID129110397
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Name(3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
SMILESCn1cnc(S(=O)(=O)N2C[C@H](C(=O)c3cccc(Cl)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19ClFN3O3S/c1-25-12-20(24-13-25)30(28,29)26-10-18(14-5-7-17(23)8-6-14)19(11-26)21(27)15-3-2-4-16(22)9-15/h2-9,12-13,18-19H,10-11H2,1H3/t18-,19+/m1/s1
InChIKeyZUKREDVPMGNGMP-MOPGFXCFSA-N
XLogP3.50
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 90406543
(4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 90408663
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90405566
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide
CID 90404252
4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90406071
(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 90406103
[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol
CID 90405657
4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90406929
1-(2-chlorophenyl)-3-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]urea
CID 90406567
N-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406144
methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405786

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone (CID 129110397) is (3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone is Cn1cnc(S(=O)(=O)N2C[C@H](C(=O)c3cccc(Cl)c3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The InChIKey is ZUKREDVPMGNGMP-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-25-12-20(24-13-25)30(28,29)26-10-18(14-5-7-17(23)8-6-14)19(11-26)21(27)15-3-2-4-16(22)9-15/h2-9,12-13,18-19H,10-11H2,1H3/t18-,19+/m1/s1.
What are the key properties of (3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
(3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone has a molecular weight of 447.92 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 129110397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).