1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole

C14H16BrFN2O2S — CID 98194871

IUPAC1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESO=S(=O)(c1cc(Br)ccc1F)N1CC[C@@H](N2CC=CC2)C1
InChIInChI=1S/C14H16BrFN2O2S/c15-11-3-4-13(16)14(9-11)21(19,20)18-8-5-12(10-18)17-6-1-2-7-17/h1-4,9,12H,5-8,10H2/t12-/m1/s1
InChIKeyLMDJJRHMUSWDPF-GFCCVEGCSA-N
MW375.26 g/mol
LogP2.22
Rot. Bonds3

About 1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole

1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole (PubChem CID 98194871) has the molecular formula C14H16BrFN2O2S and a molecular weight of 375.26 g/mol. Its IUPAC name is 1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole
PubChem CID98194871
Molecular FormulaC14H16BrFN2O2S
Molecular Weight375.26 g/mol
Exact Mass374.01
IUPAC Name1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESO=S(=O)(c1cc(Br)ccc1F)N1CC[C@@H](N2CC=CC2)C1
InChIInChI=1S/C14H16BrFN2O2S/c15-11-3-4-13(16)14(9-11)21(19,20)18-8-5-12(10-18)17-6-1-2-7-17/h1-4,9,12H,5-8,10H2/t12-/m1/s1
InChIKeyLMDJJRHMUSWDPF-GFCCVEGCSA-N
XLogP2.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole
CID 98194869
1-(4-bromo-2-chlorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 62959424
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382
1-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropylpiperazine
CID 116528277
[1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 116527858
(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104082
1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 120894023
7-(4-bromo-2-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 116528707
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromoaniline
CID 63150919
1-[1-[(2,4-dichlorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 75438945
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole?
The IUPAC name of 1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole (CID 98194871) is 1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole.
What is the SMILES notation for 1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole?
The canonical SMILES for 1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole is O=S(=O)(c1cc(Br)ccc1F)N1CC[C@@H](N2CC=CC2)C1.
What is the InChIKey of 1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole?
The InChIKey is LMDJJRHMUSWDPF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16BrFN2O2S/c15-11-3-4-13(16)14(9-11)21(19,20)18-8-5-12(10-18)17-6-1-2-7-17/h1-4,9,12H,5-8,10H2/t12-/m1/s1.
What are the key properties of 1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole?
1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole has a molecular weight of 375.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole is sourced from PubChem (CID 98194871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).