4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine

C13H16BrF2NO3S — CID 82687785

IUPAC4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCC(OCCBr)CC1
InChIInChI=1S/C13H16BrF2NO3S/c14-5-8-20-11-3-6-17(7-4-11)21(18,19)13-9-10(15)1-2-12(13)16/h1-2,9,11H,3-8H2
InChIKeyZZTCBDUQBXKXGD-UHFFFAOYSA-N
MW384.24 g/mol
LogP2.53
Rot. Bonds5

About 4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine

4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine (PubChem CID 82687785) has the molecular formula C13H16BrF2NO3S and a molecular weight of 384.24 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine
PubChem CID82687785
Molecular FormulaC13H16BrF2NO3S
Molecular Weight384.24 g/mol
Exact Mass383.00
IUPAC Name4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCC(OCCBr)CC1
InChIInChI=1S/C13H16BrF2NO3S/c14-5-8-20-11-3-6-17(7-4-11)21(18,19)13-9-10(15)1-2-12(13)16/h1-2,9,11H,3-8H2
InChIKeyZZTCBDUQBXKXGD-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethoxy)-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 82689238
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755
[1-(2,5-difluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030656
1-(2-bromo-4-fluorophenyl)sulfonyl-4-ethoxypiperidine
CID 61217396
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 71808840
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
3-(cyclopropylmethoxy)-1-(2,4-difluorophenyl)sulfonylpyrrolidine
CID 121197755
4-(2-bromoethoxy)-1-(3-bromothiophen-2-yl)sulfonylpiperidine
CID 82701018
1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248386
1-(2,5-difluorophenyl)sulfonyl-N-methyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 134058743
3-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]imidazolidine-2,4-dione
CID 121160518
2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine
CID 80671795

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine?
The IUPAC name of 4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine (CID 82687785) is 4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine?
The canonical SMILES for 4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine is O=S(=O)(c1cc(F)ccc1F)N1CCC(OCCBr)CC1.
What is the InChIKey of 4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine?
The InChIKey is ZZTCBDUQBXKXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO3S/c14-5-8-20-11-3-6-17(7-4-11)21(18,19)13-9-10(15)1-2-12(13)16/h1-2,9,11H,3-8H2.
What are the key properties of 4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine?
4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine has a molecular weight of 384.24 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-1-(2,5-difluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 82687785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).