[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine

C12H15Cl2FN2O2S — CID 103089185

IUPAC[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C12H15Cl2FN2O2S/c1-7-4-8(5-16)6-17(7)20(18,19)10-3-2-9(13)12(15)11(10)14/h2-3,7-8H,4-6,16H2,1H3
InChIKeyZJZJUEYTGTXKGC-UHFFFAOYSA-N
MW341.24 g/mol
LogP2.49
Rot. Bonds3

About [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine

[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine (PubChem CID 103089185) has the molecular formula C12H15Cl2FN2O2S and a molecular weight of 341.24 g/mol. Its IUPAC name is [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine
PubChem CID103089185
Molecular FormulaC12H15Cl2FN2O2S
Molecular Weight341.24 g/mol
Exact Mass340.02
IUPAC Name[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C12H15Cl2FN2O2S/c1-7-4-8(5-16)6-17(7)20(18,19)10-3-2-9(13)12(15)11(10)14/h2-3,7-8H,4-6,16H2,1H3
InChIKeyZJZJUEYTGTXKGC-UHFFFAOYSA-N
XLogP2.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 52.49
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-5-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine (CID 103089185) is [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine is CC1CC(CN)CN1S(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine?
The InChIKey is ZJZJUEYTGTXKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2FN2O2S/c1-7-4-8(5-16)6-17(7)20(18,19)10-3-2-9(13)12(15)11(10)14/h2-3,7-8H,4-6,16H2,1H3.
What are the key properties of [1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine?
[1-(2,4-dichloro-3-fluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine has a molecular weight of 341.24 g/mol, XLogP of 2.49, 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-5-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 103089185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).