1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride

C14H21BrClFN2O2S — CID 120709723

IUPAC1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2C)CC1.Cl
InChIInChI=1S/C14H20BrFN2O2S.ClH/c1-10-7-13(16)12(15)8-14(10)21(19,20)18-5-3-11(4-6-18)9-17-2;/h7-8,11,17H,3-6,9H2,1-2H3;1H
InChIKeySOFMGYCRYWEETC-UHFFFAOYSA-N
MW415.76 g/mol
LogP2.94
Rot. Bonds4

About 1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride

1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride (PubChem CID 120709723) has the molecular formula C14H21BrClFN2O2S and a molecular weight of 415.76 g/mol. Its IUPAC name is 1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
PubChem CID120709723
Molecular FormulaC14H21BrClFN2O2S
Molecular Weight415.76 g/mol
Exact Mass414.02
IUPAC Name1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2C)CC1.Cl
InChIInChI=1S/C14H20BrFN2O2S.ClH/c1-10-7-13(16)12(15)8-14(10)21(19,20)18-5-3-11(4-6-18)9-17-2;/h7-8,11,17H,3-6,9H2,1-2H3;1H
InChIKeySOFMGYCRYWEETC-UHFFFAOYSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120711985
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978245
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978143
1-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978265
1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248386
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120709705
1-[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120894056
1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960918
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977593
1-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978268
1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperazine
CID 120706601
1-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977686

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride (CID 120709723) is 1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2cc(Br)c(F)cc2C)CC1.Cl.
What is the InChIKey of 1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is SOFMGYCRYWEETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2S.ClH/c1-10-7-13(16)12(15)8-14(10)21(19,20)18-5-3-11(4-6-18)9-17-2;/h7-8,11,17H,3-6,9H2,1-2H3;1H.
What are the key properties of 1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 415.76 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 120709723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).