[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine

C13H18ClFN2O2S — CID 120777896

IUPAC[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCc1cc(S(=O)(=O)N2CCC(C)(CN)C2)c(Cl)cc1F
InChIInChI=1S/C13H18ClFN2O2S/c1-9-5-12(10(14)6-11(9)15)20(18,19)17-4-3-13(2,7-16)8-17/h5-6H,3-4,7-8,16H2,1-2H3
InChIKeyLGYSJHAEZSUPRE-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.15
Rot. Bonds3

About [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine

[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120777896) has the molecular formula C13H18ClFN2O2S and a molecular weight of 320.82 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120777896
Molecular FormulaC13H18ClFN2O2S
Molecular Weight320.82 g/mol
Exact Mass320.08
IUPAC Name[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
SMILESCc1cc(S(=O)(=O)N2CCC(C)(CN)C2)c(Cl)cc1F
InChIInChI=1S/C13H18ClFN2O2S/c1-9-5-12(10(14)6-11(9)15)20(18,19)17-4-3-13(2,7-16)8-17/h5-6H,3-4,7-8,16H2,1-2H3
InChIKeyLGYSJHAEZSUPRE-UHFFFAOYSA-N
XLogP2.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine (CID 120777896) is [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine is Cc1cc(S(=O)(=O)N2CCC(C)(CN)C2)c(Cl)cc1F.
What is the InChIKey of [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is LGYSJHAEZSUPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S/c1-9-5-12(10(14)6-11(9)15)20(18,19)17-4-3-13(2,7-16)8-17/h5-6H,3-4,7-8,16H2,1-2H3.
What are the key properties of [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine?
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 320.82 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120777896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).