3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride

C12H20ClN3O4S2 — CID 120582098

IUPAC3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C12H19N3O4S2.ClH/c1-9-5-10(7-13)8-15(9)21(18,19)12-4-2-3-11(6-12)20(14,16)17;/h2-4,6,9-10H,5,7-8,13H2,1H3,(H2,14,16,17);1H
InChIKeyMRRFYIIOTBZNMI-UHFFFAOYSA-N
MW369.90 g/mol
LogP0.11
Rot. Bonds4

About 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride

3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride (PubChem CID 120582098) has the molecular formula C12H20ClN3O4S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
PubChem CID120582098
Molecular FormulaC12H20ClN3O4S2
Molecular Weight369.90 g/mol
Exact Mass369.06
IUPAC Name3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C12H19N3O4S2.ClH/c1-9-5-10(7-13)8-15(9)21(18,19)12-4-2-3-11(6-12)20(14,16)17;/h2-4,6,9-10H,5,7-8,13H2,1H3,(H2,14,16,17);1H
InChIKeyMRRFYIIOTBZNMI-UHFFFAOYSA-N
XLogP0.11
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582165
[5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582258
[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582130
[1-(4-bromophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582271
[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
3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 119984868
[5-methyl-1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582154
[1-(4-ethoxyphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582144
6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 120582052
[1-(4-cyclohexylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582148
[5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582058

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride (CID 120582098) is 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride is CC1CC(CN)CN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1.Cl.
What is the InChIKey of 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
The InChIKey is MRRFYIIOTBZNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2.ClH/c1-9-5-10(7-13)8-15(9)21(18,19)12-4-2-3-11(6-12)20(14,16)17;/h2-4,6,9-10H,5,7-8,13H2,1H3,(H2,14,16,17);1H.
What are the key properties of 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride has a molecular weight of 369.90 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120582098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).