[3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine

C13H20N2O4S2 — CID 120777820

IUPAC[3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C13H20N2O4S2/c1-13(9-14)7-8-15(10-13)21(18,19)12-6-4-3-5-11(12)20(2,16)17/h3-6H,7-10,14H2,1-2H3
InChIKeySZEPETGOWMUQLB-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.45
Rot. Bonds4

About [3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine

[3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 120777820) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is [3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID120777820
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name[3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C13H20N2O4S2/c1-13(9-14)7-8-15(10-13)21(18,19)12-6-4-3-5-11(12)20(2,16)17/h3-6H,7-10,14H2,1-2H3
InChIKeySZEPETGOWMUQLB-UHFFFAOYSA-N
XLogP0.45
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine (CID 120777820) is [3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(S(=O)(=O)c2ccccc2S(C)(=O)=O)C1.
What is the InChIKey of [3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is SZEPETGOWMUQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-13(9-14)7-8-15(10-13)21(18,19)12-6-4-3-5-11(12)20(2,16)17/h3-6H,7-10,14H2,1-2H3.
What are the key properties of [3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
[3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 332.45 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120777820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).