2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine

C13H17BrClNO2S — CID 54877163

IUPAC2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCCl)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C13H17BrClNO2S/c14-12-5-1-4-11(10-12)13-6-2-8-16(13)19(17,18)9-3-7-15/h1,4-5,10,13H,2-3,6-9H2
InChIKeyZYMYZWNJWUHFNR-UHFFFAOYSA-N
MW366.71 g/mol
LogP3.54
Rot. Bonds5

About 2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine

2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine (PubChem CID 54877163) has the molecular formula C13H17BrClNO2S and a molecular weight of 366.71 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine
PubChem CID54877163
Molecular FormulaC13H17BrClNO2S
Molecular Weight366.71 g/mol
Exact Mass364.99
IUPAC Name2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine
SMILESO=S(=O)(CCCCl)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C13H17BrClNO2S/c14-12-5-1-4-11(10-12)13-6-2-8-16(13)19(17,18)9-3-7-15/h1,4-5,10,13H,2-3,6-9H2
InChIKeyZYMYZWNJWUHFNR-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-1-propylsulfonylpyrrolidine
CID 61384264
2-(3-bromophenyl)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine
CID 63422446
1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 116815217
1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 116815219
3-bromo-5-[1-(pyridin-2-ylmethylsulfonyl)pyrrolidin-2-yl]pyridine
CID 166308747
N-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 47078002
(2S)-2-(3-methylphenyl)-1-propylsulfonylazepane
CID 95078889
1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43654484
2-(3-bromophenyl)-1-(3-chlorophenyl)pyrrolidine
CID 84611002
4-[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 60727492
[1-(3-chloropropylsulfonyl)pyrrolidin-2-yl]methanol
CID 61409661
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine?
The IUPAC name of 2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine (CID 54877163) is 2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine is O=S(=O)(CCCCl)N1CCCC1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine?
The InChIKey is ZYMYZWNJWUHFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S/c14-12-5-1-4-11(10-12)13-6-2-8-16(13)19(17,18)9-3-7-15/h1,4-5,10,13H,2-3,6-9H2.
What are the key properties of 2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine?
2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine has a molecular weight of 366.71 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine is sourced from PubChem (CID 54877163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).