[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

C13H21ClN2O4S2 — CID 120582130

IUPAC[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C13H20N2O4S2.ClH/c1-10-7-11(8-14)9-15(10)21(18,19)13-5-3-12(4-6-13)20(2,16)17;/h3-6,10-11H,7-9,14H2,1-2H3;1H
InChIKeyWHLPAYVFEMFNCF-UHFFFAOYSA-N
MW368.91 g/mol
LogP0.87
Rot. Bonds4

About [5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120582130) has the molecular formula C13H21ClN2O4S2 and a molecular weight of 368.91 g/mol. Its IUPAC name is [5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120582130
Molecular FormulaC13H21ClN2O4S2
Molecular Weight368.91 g/mol
Exact Mass368.06
IUPAC Name[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C13H20N2O4S2.ClH/c1-10-7-11(8-14)9-15(10)21(18,19)13-5-3-12(4-6-13)20(2,16)17;/h3-6,10-11H,7-9,14H2,1-2H3;1H
InChIKeyWHLPAYVFEMFNCF-UHFFFAOYSA-N
XLogP0.87
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582258
[1-(4-bromophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582271
[1-(4-ethoxyphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582144
[1-(4-cyclohexylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582148
3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 120582098
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582195
5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride
CID 120582136
[5-methyl-1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582154
6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 120582052
[5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582165
[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988752
[5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582058

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120582130) is [5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is CC1CC(CN)CN1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of [5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is WHLPAYVFEMFNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2.ClH/c1-10-7-11(8-14)9-15(10)21(18,19)13-5-3-12(4-6-13)20(2,16)17;/h3-6,10-11H,7-9,14H2,1-2H3;1H.
What are the key properties of [5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120582130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).