3-bromo-1-(4-propylphenyl)sulfonylpiperidine

C14H20BrNO2S — CID 80676471

IUPAC3-bromo-1-(4-propylphenyl)sulfonylpiperidine
SMILESCCCc1ccc(S(=O)(=O)N2CCCC(Br)C2)cc1
InChIInChI=1S/C14H20BrNO2S/c1-2-4-12-6-8-14(9-7-12)19(17,18)16-10-3-5-13(15)11-16/h6-9,13H,2-5,10-11H2,1H3
InChIKeyWOLIIFNRQSQYSL-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.19
Rot. Bonds4

About 3-bromo-1-(4-propylphenyl)sulfonylpiperidine

3-bromo-1-(4-propylphenyl)sulfonylpiperidine (PubChem CID 80676471) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 3-bromo-1-(4-propylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-bromo-1-(4-propylphenyl)sulfonylpiperidine
PubChem CID80676471
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name3-bromo-1-(4-propylphenyl)sulfonylpiperidine
SMILESCCCc1ccc(S(=O)(=O)N2CCCC(Br)C2)cc1
InChIInChI=1S/C14H20BrNO2S/c1-2-4-12-6-8-14(9-7-12)19(17,18)16-10-3-5-13(15)11-16/h6-9,13H,2-5,10-11H2,1H3
InChIKeyWOLIIFNRQSQYSL-UHFFFAOYSA-N
XLogP3.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.19
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

3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine
CID 63400652
(3R)-1-(4-propylphenyl)sulfonylpyrrolidin-3-ol
CID 66291747
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
1-(4-dodecylphenyl)sulfonyl-3-ethylpiperidine
CID 67670447
N-methyl-1-[1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977456
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732202
3,5-dimethyl-1-(4-propylphenyl)sulfonylpiperazine
CID 63871954
1-(4-ethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959888
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(4-propylphenyl)piperidine-3-carboxamide
CID 9225422
1-[4-(ethylaminomethyl)phenyl]sulfonylpiperidin-3-ol
CID 61435532

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-propylphenyl)sulfonylpiperidine?
The IUPAC name of 3-bromo-1-(4-propylphenyl)sulfonylpiperidine (CID 80676471) is 3-bromo-1-(4-propylphenyl)sulfonylpiperidine.
What is the SMILES notation for 3-bromo-1-(4-propylphenyl)sulfonylpiperidine?
The canonical SMILES for 3-bromo-1-(4-propylphenyl)sulfonylpiperidine is CCCc1ccc(S(=O)(=O)N2CCCC(Br)C2)cc1.
What is the InChIKey of 3-bromo-1-(4-propylphenyl)sulfonylpiperidine?
The InChIKey is WOLIIFNRQSQYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-2-4-12-6-8-14(9-7-12)19(17,18)16-10-3-5-13(15)11-16/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of 3-bromo-1-(4-propylphenyl)sulfonylpiperidine?
3-bromo-1-(4-propylphenyl)sulfonylpiperidine has a molecular weight of 346.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-propylphenyl)sulfonylpiperidine is sourced from PubChem (CID 80676471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).