1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride

C12H20BrClN2O2S2 — CID 119960931

IUPAC1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2cc(Br)sc2C)C1.Cl
InChIInChI=1S/C12H19BrN2O2S2.ClH/c1-9-11(6-12(13)18-9)19(16,17)15-5-3-4-10(8-15)7-14-2;/h6,10,14H,3-5,7-8H2,1-2H3;1H
InChIKeyBKKCPUIGRCJUOD-UHFFFAOYSA-N
MW403.80 g/mol
LogP2.86
Rot. Bonds4

About 1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride

1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119960931) has the molecular formula C12H20BrClN2O2S2 and a molecular weight of 403.80 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID119960931
Molecular FormulaC12H20BrClN2O2S2
Molecular Weight403.80 g/mol
Exact Mass401.98
IUPAC Name1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2cc(Br)sc2C)C1.Cl
InChIInChI=1S/C12H19BrN2O2S2.ClH/c1-9-11(6-12(13)18-9)19(16,17)15-5-3-4-10(8-15)7-14-2;/h6,10,14H,3-5,7-8H2,1-2H3;1H
InChIKeyBKKCPUIGRCJUOD-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-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124517199
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-methylpiperidin-3-amine
CID 124517202
1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960918
1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574930
1-[1-(2-bromophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61203801
1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119961271
1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124686441
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119987415
1-[1-(2,5-dibromothiophen-3-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248513
1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride (CID 119960931) is 1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN(S(=O)(=O)c2cc(Br)sc2C)C1.Cl.
What is the InChIKey of 1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is BKKCPUIGRCJUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S2.ClH/c1-9-11(6-12(13)18-9)19(16,17)15-5-3-4-10(8-15)7-14-2;/h6,10,14H,3-5,7-8H2,1-2H3;1H.
What are the key properties of 1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-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-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119960931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).