[1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride

C14H22BrClN2O3S — CID 120718751

IUPAC[1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
SMILESCOC1CCN(S(=O)(=O)c2cc(Br)ccc2C)C(CN)C1.Cl
InChIInChI=1S/C14H21BrN2O3S.ClH/c1-10-3-4-11(15)7-14(10)21(18,19)17-6-5-13(20-2)8-12(17)9-16;/h3-4,7,12-13H,5-6,8-9,16H2,1-2H3;1H
InChIKeySROONDHJMGCQER-UHFFFAOYSA-N
MW413.77 g/mol
LogP2.31
Rot. Bonds4

About [1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride

[1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride (PubChem CID 120718751) has the molecular formula C14H22BrClN2O3S and a molecular weight of 413.77 g/mol. Its IUPAC name is [1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
PubChem CID120718751
Molecular FormulaC14H22BrClN2O3S
Molecular Weight413.77 g/mol
Exact Mass412.02
IUPAC Name[1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
SMILESCOC1CCN(S(=O)(=O)c2cc(Br)ccc2C)C(CN)C1.Cl
InChIInChI=1S/C14H21BrN2O3S.ClH/c1-10-3-4-11(15)7-14(10)21(18,19)17-6-5-13(20-2)8-12(17)9-16;/h3-4,7,12-13H,5-6,8-9,16H2,1-2H3;1H
InChIKeySROONDHJMGCQER-UHFFFAOYSA-N
XLogP2.31
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.77
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-fluoro-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718980
[1-(5-chloro-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718976
[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120719012
[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718961
[1-(2,6-dichlorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718815
[4-methoxy-1-(1H-pyrrol-3-ylsulfonyl)piperidin-2-yl]methanamine
CID 112622437
(4-methoxy-1-naphthalen-2-ylsulfonylpiperidin-2-yl)methanamine
CID 120718734
3-[1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469187
[1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120876159
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methoxypiperidin-2-yl]methanamine
CID 120718968
[1-(5-chlorothiophen-2-yl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
CID 112622460
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methoxypiperidin-2-yl]methanamine
CID 120718928

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride (CID 120718751) is [1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride is COC1CCN(S(=O)(=O)c2cc(Br)ccc2C)C(CN)C1.Cl.
What is the InChIKey of [1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
The InChIKey is SROONDHJMGCQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S.ClH/c1-10-3-4-11(15)7-14(10)21(18,19)17-6-5-13(20-2)8-12(17)9-16;/h3-4,7,12-13H,5-6,8-9,16H2,1-2H3;1H.
What are the key properties of [1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
[1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride has a molecular weight of 413.77 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 120718751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).