2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride

C14H21BrClFN2O2S — CID 120718475

IUPAC2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
SMILESCNCCC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1.Cl
InChIInChI=1S/C14H20BrFN2O2S.ClH/c1-17-7-4-11-5-8-18(9-6-11)21(19,20)12-2-3-13(15)14(16)10-12;/h2-3,10-11,17H,4-9H2,1H3;1H
InChIKeyMIAJOEQZLQOXRY-UHFFFAOYSA-N
MW415.76 g/mol
LogP3.02
Rot. Bonds5

About 2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride

2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride (PubChem CID 120718475) has the molecular formula C14H21BrClFN2O2S and a molecular weight of 415.76 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
PubChem CID120718475
Molecular FormulaC14H21BrClFN2O2S
Molecular Weight415.76 g/mol
Exact Mass414.02
IUPAC Name2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
SMILESCNCCC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1.Cl
InChIInChI=1S/C14H20BrFN2O2S.ClH/c1-17-7-4-11-5-8-18(9-6-11)21(19,20)12-2-3-13(15)14(16)10-12;/h2-3,10-11,17H,4-9H2,1H3;1H
InChIKeyMIAJOEQZLQOXRY-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.76
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990644
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329
2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718290
[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 103828949
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 103697257
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-N-methylethanamine
CID 120718522
1-(4-bromo-3-fluorophenyl)sulfonyl-3-ethylpiperidin-4-amine
CID 107093333
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984110
2-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]acetic acid
CID 106703051
2-[1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidin-4-yl]-N-methylethanamine
CID 103302531
1-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978268

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride?
The IUPAC name of 2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride (CID 120718475) is 2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride.
What is the SMILES notation for 2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride?
The canonical SMILES for 2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride is CNCCC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1.Cl.
What is the InChIKey of 2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride?
The InChIKey is MIAJOEQZLQOXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2S.ClH/c1-17-7-4-11-5-8-18(9-6-11)21(19,20)12-2-3-13(15)14(16)10-12;/h2-3,10-11,17H,4-9H2,1H3;1H.
What are the key properties of 2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride?
2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride has a molecular weight of 415.76 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride is sourced from PubChem (CID 120718475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).