[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine

C13H20N2O2S — CID 120777216

IUPAC[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCc1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C13H20N2O2S/c1-11-4-3-5-12(8-11)18(16,17)15-7-6-13(2,9-14)10-15/h3-5,8H,6-7,9-10,14H2,1-2H3
InChIKeyADFNHIJZTZYCRJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.35
Rot. Bonds3

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

[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 120777216) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is [3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID120777216
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCc1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C13H20N2O2S/c1-11-4-3-5-12(8-11)18(16,17)15-7-6-13(2,9-14)10-15/h3-5,8H,6-7,9-10,14H2,1-2H3
InChIKeyADFNHIJZTZYCRJ-UHFFFAOYSA-N
XLogP1.35
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120777678
ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate
CID 120778304
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 120777902
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120777989
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
[3-methyl-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778301
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
CID 120777392
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777756
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine (CID 120777216) is [3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine is Cc1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1.
What is the InChIKey of [3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is ADFNHIJZTZYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-4-3-5-12(8-11)18(16,17)15-7-6-13(2,9-14)10-15/h3-5,8H,6-7,9-10,14H2,1-2H3.
What are the key properties of [3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 268.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120777216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).