[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine

C13H17Cl2FN2O2S — CID 103089025

IUPAC[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine
SMILESCC1CCCC(CN)N1S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H17Cl2FN2O2S/c1-8-3-2-4-9(7-17)18(8)21(19,20)11-6-5-10(14)13(16)12(11)15/h5-6,8-9H,2-4,7,17H2,1H3
InChIKeyIOBVQPBJQYMHHQ-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.02
Rot. Bonds3

About [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine

[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine (PubChem CID 103089025) has the molecular formula C13H17Cl2FN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine
PubChem CID103089025
Molecular FormulaC13H17Cl2FN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.04
IUPAC Name[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine
SMILESCC1CCCC(CN)N1S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H17Cl2FN2O2S/c1-8-3-2-4-9(7-17)18(8)21(19,20)11-6-5-10(14)13(16)12(11)15/h5-6,8-9H,2-4,7,17H2,1H3
InChIKeyIOBVQPBJQYMHHQ-UHFFFAOYSA-N
XLogP3.02
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine?
The IUPAC name of [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine (CID 103089025) is [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine.
What is the SMILES notation for [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine?
The canonical SMILES for [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine is CC1CCCC(CN)N1S(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine?
The InChIKey is IOBVQPBJQYMHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2FN2O2S/c1-8-3-2-4-9(7-17)18(8)21(19,20)11-6-5-10(14)13(16)12(11)15/h5-6,8-9H,2-4,7,17H2,1H3.
What are the key properties of [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine?
[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine has a molecular weight of 355.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]methanamine is sourced from PubChem (CID 103089025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).