[1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride

C13H19BrCl2N2O2S — CID 119984801

IUPAC[1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
SMILESCC1CCCN(S(=O)(=O)c2ccc(Br)cc2Cl)C1CN.Cl
InChIInChI=1S/C13H18BrClN2O2S.ClH/c1-9-3-2-6-17(12(9)8-16)20(18,19)13-5-4-10(14)7-11(13)15;/h4-5,7,9,12H,2-3,6,8,16H2,1H3;1H
InChIKeyHRKJNBGTLJJWBG-UHFFFAOYSA-N
MW418.18 g/mol
LogP3.27
Rot. Bonds3

About [1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride

[1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride (PubChem CID 119984801) has the molecular formula C13H19BrCl2N2O2S and a molecular weight of 418.18 g/mol. Its IUPAC name is [1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
PubChem CID119984801
Molecular FormulaC13H19BrCl2N2O2S
Molecular Weight418.18 g/mol
Exact Mass415.97
IUPAC Name[1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
SMILESCC1CCCN(S(=O)(=O)c2ccc(Br)cc2Cl)C1CN.Cl
InChIInChI=1S/C13H18BrClN2O2S.ClH/c1-9-3-2-6-17(12(9)8-16)20(18,19)13-5-4-10(14)7-11(13)15;/h4-5,7,9,12H,2-3,6,8,16H2,1H3;1H
InChIKeyHRKJNBGTLJJWBG-UHFFFAOYSA-N
XLogP3.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.18
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984882
[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984863
[1-(2,4-difluorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984795
[1-(2,5-dimethylfuran-3-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 102553899
1-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylpiperidine
CID 42999354
1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43084223
[1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971923
[(2R)-1-(5-bromo-2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124702661
1-(4-bromo-2-chlorophenyl)sulfonyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 60700592
1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
CID 62044969
3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 110018953
3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 119984868

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride (CID 119984801) is [1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride is CC1CCCN(S(=O)(=O)c2ccc(Br)cc2Cl)C1CN.Cl.
What is the InChIKey of [1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride?
The InChIKey is HRKJNBGTLJJWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O2S.ClH/c1-9-3-2-6-17(12(9)8-16)20(18,19)13-5-4-10(14)7-11(13)15;/h4-5,7,9,12H,2-3,6,8,16H2,1H3;1H.
What are the key properties of [1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride?
[1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride has a molecular weight of 418.18 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 119984801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).