[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine

C14H22N2O3S — CID 119972005

IUPAC[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(CN)C2)cc1C
InChIInChI=1S/C14H22N2O3S/c1-10-7-14(11(2)6-13(10)19-3)20(17,18)16-5-4-12(8-15)9-16/h6-7,12H,4-5,8-9,15H2,1-3H3
InChIKeyBNLJCLBFQMLQHG-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.28
Rot. Bonds4

About [1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine

[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 119972005) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is [1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID119972005
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(CN)C2)cc1C
InChIInChI=1S/C14H22N2O3S/c1-10-7-14(11(2)6-13(10)19-3)20(17,18)16-5-4-12(8-15)9-16/h6-7,12H,4-5,8-9,15H2,1-3H3
InChIKeyBNLJCLBFQMLQHG-UHFFFAOYSA-N
XLogP1.28
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971817
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-3-amine
CID 119959644
(3R)-1-(4,5-dimethoxy-2-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962598
[1-(2,5-dichloro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972086
[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972182
1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-methylpiperidine
CID 3144185
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 47958271
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971913
[1-(2-chloro-5-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971958
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperidine
CID 6463939
[(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 139020947

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine (CID 119972005) is [1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine is COc1cc(C)c(S(=O)(=O)N2CCC(CN)C2)cc1C.
What is the InChIKey of [1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is BNLJCLBFQMLQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10-7-14(11(2)6-13(10)19-3)20(17,18)16-5-4-12(8-15)9-16/h6-7,12H,4-5,8-9,15H2,1-3H3.
What are the key properties of [1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine?
[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 298.41 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 119972005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).