[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride

C13H18Cl3FN2O3S — CID 120719012

IUPAC[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
SMILESCOC1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)C(CN)C1.Cl
InChIInChI=1S/C13H17Cl2FN2O3S.ClH/c1-21-9-4-5-18(8(6-9)7-17)22(19,20)11-3-2-10(14)13(16)12(11)15;/h2-3,8-9H,4-7,17H2,1H3;1H
InChIKeyMETCNBQCEQYMER-UHFFFAOYSA-N
MW407.72 g/mol
LogP2.68
Rot. Bonds4

About [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride

[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride (PubChem CID 120719012) has the molecular formula C13H18Cl3FN2O3S and a molecular weight of 407.72 g/mol. Its IUPAC name is [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
PubChem CID120719012
Molecular FormulaC13H18Cl3FN2O3S
Molecular Weight407.72 g/mol
Exact Mass406.01
IUPAC Name[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride
SMILESCOC1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)C(CN)C1.Cl
InChIInChI=1S/C13H17Cl2FN2O3S.ClH/c1-21-9-4-5-18(8(6-9)7-17)22(19,20)11-3-2-10(14)13(16)12(11)15;/h2-3,8-9H,4-7,17H2,1H3;1H
InChIKeyMETCNBQCEQYMER-UHFFFAOYSA-N
XLogP2.68
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 124435271
2-chloro-4-fluoro-N-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 39664423
2-chloro-4-fluoro-N-[(2S)-2-[(2S)-2-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 39664425
2-chloro-4-fluoro-N-[2-(2-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 45887742
2-chloro-5-fluoro-N-[1-(2-methoxyethyl)piperidin-3-yl]benzenesulfonamide
CID 60268496
[1-(2-Chloro-4-fluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 61823045
[1-(4-Chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 61825789
1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534666
1-(2-chloro-4-fluorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62535226
1-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63249874
1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63250280
1-[1-(2-Chloro-4-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63254905

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
The IUPAC name of [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride (CID 120719012) is [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride is COC1CCN(S(=O)(=O)c2ccc(Cl)c(F)c2Cl)C(CN)C1.Cl.
What is the InChIKey of [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
The InChIKey is METCNBQCEQYMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2FN2O3S.ClH/c1-21-9-4-5-18(8(6-9)7-17)22(19,20)11-3-2-10(14)13(16)12(11)15;/h2-3,8-9H,4-7,17H2,1H3;1H.
What are the key properties of [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride?
[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride has a molecular weight of 407.72 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-4-methoxypiperidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 120719012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).