(2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine

C16H13Cl2F2NO2S — CID 127037449

IUPAC(2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
SMILESO=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1CCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H13Cl2F2NO2S/c17-13-8-12(9-14(18)16(13)20)24(22,23)21-7-1-2-15(21)10-3-5-11(19)6-4-10/h3-6,8-9,15H,1-2,7H2/t15-/m1/s1
InChIKeyPHGQTOSVXWSIQY-OAHLLOKOSA-N
MW392.25 g/mol
LogP4.80
Rot. Bonds3

About (2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine

(2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine (PubChem CID 127037449) has the molecular formula C16H13Cl2F2NO2S and a molecular weight of 392.25 g/mol. Its IUPAC name is (2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name(2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
PubChem CID127037449
Molecular FormulaC16H13Cl2F2NO2S
Molecular Weight392.25 g/mol
Exact Mass391.00
IUPAC Name(2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
SMILESO=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1CCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H13Cl2F2NO2S/c17-13-8-12(9-14(18)16(13)20)24(22,23)21-7-1-2-15(21)10-3-5-11(19)6-4-10/h3-6,8-9,15H,1-2,7H2/t15-/m1/s1
InChIKeyPHGQTOSVXWSIQY-OAHLLOKOSA-N
XLogP4.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
CID 127036571
(2R)-2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine
CID 32682004
N,N-dibenzyl-3-chlorobenzenesulfonamide
CID 3277634
N-benzyl-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 767804
2-(4-Chlorophenyl)-1-(4-methylbenzenesulfonyl)pyrrolidine
CID 11221364
4-Chloro-1-{[2-(4-fluorophenyl)pyrrolidinyl]sulfonyl}benzene
CID 4106469
2-(4-Fluorophenyl)-1-[(4-fluorophenyl)sulfonyl]pyrrolidine
CID 21706773
4,5-Dichloro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
CID 134956730
2-(4-Chlorophenyl)-4-phenyl-1-((4-(trifluoromethyl)phenyl)sulfonyl)pyrrolidine
CID 168334686
2-chloro-N-[(3-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 2447573
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 4794728
2,4-dichloro-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 6735434

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
The IUPAC name of (2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine (CID 127037449) is (2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine.
What is the SMILES notation for (2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
The canonical SMILES for (2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine is O=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1CCC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
The InChIKey is PHGQTOSVXWSIQY-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13Cl2F2NO2S/c17-13-8-12(9-14(18)16(13)20)24(22,23)21-7-1-2-15(21)10-3-5-11(19)6-4-10/h3-6,8-9,15H,1-2,7H2/t15-/m1/s1.
What are the key properties of (2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine?
(2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine has a molecular weight of 392.25 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine is sourced from PubChem (CID 127037449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).