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

C13H19BrClFN2O2S — CID 119961329

IUPAC1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1.Cl
InChIInChI=1S/C13H18BrFN2O2S.ClH/c1-16-8-10-3-2-6-17(9-10)20(18,19)11-4-5-12(14)13(15)7-11;/h4-5,7,10,16H,2-3,6,8-9H2,1H3;1H
InChIKeyMUYXSTVEJMJHBA-UHFFFAOYSA-N
MW401.73 g/mol
LogP2.63
Rot. Bonds4

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

1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119961329) has the molecular formula C13H19BrClFN2O2S and a molecular weight of 401.73 g/mol. Its IUPAC name is 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID119961329
Molecular FormulaC13H19BrClFN2O2S
Molecular Weight401.73 g/mol
Exact Mass400.00
IUPAC Name1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1.Cl
InChIInChI=1S/C13H18BrFN2O2S.ClH/c1-16-8-10-3-2-6-17(9-10)20(18,19)11-4-5-12(14)13(15)7-11;/h4-5,7,10,16H,2-3,6,8-9H2,1H3;1H
InChIKeyMUYXSTVEJMJHBA-UHFFFAOYSA-N
XLogP2.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715271
1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752
2-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718475
1-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961417
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961182
1-[(3S)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124684745
[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 103828949
1-[1-(3-iodophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961461
1-[1-(3-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961100
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride (CID 119961329) is 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN(S(=O)(=O)c2ccc(Br)c(F)c2)C1.Cl.
What is the InChIKey of 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is MUYXSTVEJMJHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S.ClH/c1-16-8-10-3-2-6-17(9-10)20(18,19)11-4-5-12(14)13(15)7-11;/h4-5,7,10,16H,2-3,6,8-9H2,1H3;1H.
What are the key properties of 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 401.73 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119961329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).