2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine

C13H16BrCl2NO2S — CID 80674869

IUPAC2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CCCC1CCCBr
InChIInChI=1S/C13H16BrCl2NO2S/c14-7-1-3-11-4-2-8-17(11)20(18,19)13-9-10(15)5-6-12(13)16/h5-6,9,11H,1-4,7-8H2
InChIKeyCNYOSXSPUDNWPQ-UHFFFAOYSA-N
MW401.15 g/mol
LogP4.32
Rot. Bonds5

About 2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine

2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine (PubChem CID 80674869) has the molecular formula C13H16BrCl2NO2S and a molecular weight of 401.15 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine
PubChem CID80674869
Molecular FormulaC13H16BrCl2NO2S
Molecular Weight401.15 g/mol
Exact Mass398.95
IUPAC Name2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CCCC1CCCBr
InChIInChI=1S/C13H16BrCl2NO2S/c14-7-1-3-11-4-2-8-17(11)20(18,19)13-9-10(15)5-6-12(13)16/h5-6,9,11H,1-4,7-8H2
InChIKeyCNYOSXSPUDNWPQ-UHFFFAOYSA-N
XLogP4.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.15
LogP ≤ 54.32
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-bromopropyl)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine
CID 105400680
2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372074
2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 80674099
2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine
CID 80675411
[(2R)-1-(5-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124702661
[1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperidin-2-yl]methanamine
CID 103352807
(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 104689863
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115752536
1-(2-bromophenyl)sulfonyl-2-(3-chloropropyl)pyrrolidine
CID 63400724
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
2-(3-bromopropyl)-1-methylsulfonylpyrrolidine
CID 80675195

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine (CID 80674869) is 2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine is O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCC1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine?
The InChIKey is CNYOSXSPUDNWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2NO2S/c14-7-1-3-11-4-2-8-17(11)20(18,19)13-9-10(15)5-6-12(13)16/h5-6,9,11H,1-4,7-8H2.
What are the key properties of 2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine?
2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine has a molecular weight of 401.15 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 80674869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).