[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride

C14H19Cl2F3N2O3S — CID 120718961

IUPAC[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
SMILESCOC1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C(CN)C1.Cl
InChIInChI=1S/C14H18ClF3N2O3S.ClH/c1-23-11-4-5-20(10(7-11)8-19)24(21,22)13-3-2-9(15)6-12(13)14(16,17)18;/h2-3,6,10-11H,4-5,7-8,19H2,1H3;1H
InChIKeyODQOEMUGWRDJBX-UHFFFAOYSA-N
MW423.28 g/mol
LogP2.91
Rot. Bonds4

About [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride

[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride (PubChem CID 120718961) has the molecular formula C14H19Cl2F3N2O3S and a molecular weight of 423.28 g/mol. Its IUPAC name is [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
PubChem CID120718961
Molecular FormulaC14H19Cl2F3N2O3S
Molecular Weight423.28 g/mol
Exact Mass422.04
IUPAC Name[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
SMILESCOC1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C(CN)C1.Cl
InChIInChI=1S/C14H18ClF3N2O3S.ClH/c1-23-11-4-5-20(10(7-11)8-19)24(21,22)13-3-2-9(15)6-12(13)14(16,17)18;/h2-3,6,10-11H,4-5,7-8,19H2,1H3;1H
InChIKeyODQOEMUGWRDJBX-UHFFFAOYSA-N
XLogP2.91
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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-(5-fluoro-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718980
[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984863
[1-(2,6-dichlorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718815
[1-(5-bromo-2-methylphenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
CID 120718751
[1-(5-chlorothiophen-2-yl)sulfonyl-4-methoxypiperidin-2-yl]methanamine
CID 112622460
[4-methoxy-1-(1H-pyrrol-3-ylsulfonyl)piperidin-2-yl]methanamine
CID 112622437
(4-methoxy-1-naphthalen-2-ylsulfonylpiperidin-2-yl)methanamine
CID 120718734
[1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperidin-2-yl]methanamine
CID 103352807
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methoxypiperidin-2-yl]methanamine
CID 120718968
N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990512

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride (CID 120718961) is [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride is COC1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)C(CN)C1.Cl.
What is the InChIKey of [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
The InChIKey is ODQOEMUGWRDJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O3S.ClH/c1-23-11-4-5-20(10(7-11)8-19)24(21,22)13-3-2-9(15)6-12(13)14(16,17)18;/h2-3,6,10-11H,4-5,7-8,19H2,1H3;1H.
What are the key properties of [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
[1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride has a molecular weight of 423.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 120718961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).