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

C12H20BrClN2O2S2 — CID 119978133

IUPAC1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(C)c(Br)s2)CC1.Cl
InChIInChI=1S/C12H19BrN2O2S2.ClH/c1-9-7-11(18-12(9)13)19(16,17)15-5-3-10(4-6-15)8-14-2;/h7,10,14H,3-6,8H2,1-2H3;1H
InChIKeyBELWEOWXBAYPHL-UHFFFAOYSA-N
MW403.80 g/mol
LogP2.86
Rot. Bonds4

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

1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119978133) has the molecular formula C12H20BrClN2O2S2 and a molecular weight of 403.80 g/mol. Its IUPAC name is 1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
PubChem CID119978133
Molecular FormulaC12H20BrClN2O2S2
Molecular Weight403.80 g/mol
Exact Mass401.98
IUPAC Name1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cc(C)c(Br)s2)CC1.Cl
InChIInChI=1S/C12H19BrN2O2S2.ClH/c1-9-7-11(18-12(9)13)19(16,17)15-5-3-10(4-6-15)8-14-2;/h7,10,14H,3-6,8H2,1-2H3;1H
InChIKeyBELWEOWXBAYPHL-UHFFFAOYSA-N
XLogP2.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4,5-dimethylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 86784611
1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 103100405
4-bromo-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
CID 80672635
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
CID 79988757
3-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 79997724
1-[1-(2,5-dibromothiophen-3-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248513
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4,4-dimethylpiperidine
CID 79995171
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304703
1-[1-(5-bromo-4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120709723
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891
(3S)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-amine
CID 124517018

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride (CID 119978133) is 1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2cc(C)c(Br)s2)CC1.Cl.
What is the InChIKey of 1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is BELWEOWXBAYPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S2.ClH/c1-9-7-11(18-12(9)13)19(16,17)15-5-3-10(4-6-15)8-14-2;/h7,10,14H,3-6,8H2,1-2H3;1H.
What are the key properties of 1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride?
1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 403.80 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119978133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).