1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine

C13H16BrF2NO2S — CID 6734569

IUPAC1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(S(=O)(=O)c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C13H16BrF2NO2S/c1-13(2)4-3-5-17(8-13)20(18,19)12-7-10(15)9(14)6-11(12)16/h6-7H,3-5,8H2,1-2H3
InChIKeyGMCOLZHGNWSRQX-UHFFFAOYSA-N
MW368.24 g/mol
LogP3.54
Rot. Bonds2

About 1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine

1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine (PubChem CID 6734569) has the molecular formula C13H16BrF2NO2S and a molecular weight of 368.24 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine
PubChem CID6734569
Molecular FormulaC13H16BrF2NO2S
Molecular Weight368.24 g/mol
Exact Mass367.01
IUPAC Name1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(S(=O)(=O)c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C13H16BrF2NO2S/c1-13(2)4-3-5-17(8-13)20(18,19)12-7-10(15)9(14)6-11(12)16/h6-7H,3-5,8H2,1-2H3
InChIKeyGMCOLZHGNWSRQX-UHFFFAOYSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine (CID 6734569) is 1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine is CC1(C)CCCN(S(=O)(=O)c2cc(F)c(Br)cc2F)C1.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine?
The InChIKey is GMCOLZHGNWSRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2S/c1-13(2)4-3-5-17(8-13)20(18,19)12-7-10(15)9(14)6-11(12)16/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine?
1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine has a molecular weight of 368.24 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)sulfonyl-3,3-dimethylpiperidine is sourced from PubChem (CID 6734569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).