1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride

C15H24BrClN2O2S — CID 119960918

IUPAC1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2cc(C)c(Br)cc2C)C1.Cl
InChIInChI=1S/C15H23BrN2O2S.ClH/c1-11-8-15(12(2)7-14(11)16)21(19,20)18-6-4-5-13(10-18)9-17-3;/h7-8,13,17H,4-6,9-10H2,1-3H3;1H
InChIKeyCRNSNFCYRAVFKS-UHFFFAOYSA-N
MW411.79 g/mol
LogP3.11
Rot. Bonds4

About 1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride

1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119960918) has the molecular formula C15H24BrClN2O2S and a molecular weight of 411.79 g/mol. Its IUPAC name is 1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID119960918
Molecular FormulaC15H24BrClN2O2S
Molecular Weight411.79 g/mol
Exact Mass410.04
IUPAC Name1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2cc(C)c(Br)cc2C)C1.Cl
InChIInChI=1S/C15H23BrN2O2S.ClH/c1-11-8-15(12(2)7-14(11)16)21(19,20)18-6-4-5-13(10-18)9-17-3;/h7-8,13,17H,4-6,9-10H2,1-3H3;1H
InChIKeyCRNSNFCYRAVFKS-UHFFFAOYSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124686441
1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960931
1-[1-(2-bromophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61203801
1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124517199
1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 120706487
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119961271
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971817
1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride (CID 119960918) is 1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN(S(=O)(=O)c2cc(C)c(Br)cc2C)C1.Cl.
What is the InChIKey of 1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is CRNSNFCYRAVFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S.ClH/c1-11-8-15(12(2)7-14(11)16)21(19,20)18-6-4-5-13(10-18)9-17-3;/h7-8,13,17H,4-6,9-10H2,1-3H3;1H.
What are the key properties of 1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 411.79 g/mol, XLogP of 3.11, 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-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119960918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).