5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride

C14H22ClN3O3S — CID 120582136

IUPAC5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CC(CN)CC2C)cc1C(N)=O.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-9-3-4-12(6-13(9)14(16)18)21(19,20)17-8-11(7-15)5-10(17)2;/h3-4,6,10-11H,5,7-8,15H2,1-2H3,(H2,16,18);1H
InChIKeyYINOSUDQMBRZCI-UHFFFAOYSA-N
MW347.87 g/mol
LogP0.87
Rot. Bonds4

About 5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride

5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride (PubChem CID 120582136) has the molecular formula C14H22ClN3O3S and a molecular weight of 347.87 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride
PubChem CID120582136
Molecular FormulaC14H22ClN3O3S
Molecular Weight347.87 g/mol
Exact Mass347.11
IUPAC Name5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CC(CN)CC2C)cc1C(N)=O.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-9-3-4-12(6-13(9)14(16)18)21(19,20)17-8-11(7-15)5-10(17)2;/h3-4,6,10-11H,5,7-8,15H2,1-2H3,(H2,16,18);1H
InChIKeyYINOSUDQMBRZCI-UHFFFAOYSA-N
XLogP0.87
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582258
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzamide
CID 46406612
[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582130
6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 120582052
[1-(4-bromophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582271
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-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
CID 102786347
[5-methyl-1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582154
[1-(4-ethoxyphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582144
[1-(4-cyclohexylphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582148
5-(4-acetylpiperazin-1-yl)sulfonyl-2-methylbenzamide
CID 46406583

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride?
The IUPAC name of 5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride (CID 120582136) is 5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride.
What is the SMILES notation for 5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride?
The canonical SMILES for 5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride is Cc1ccc(S(=O)(=O)N2CC(CN)CC2C)cc1C(N)=O.Cl.
What is the InChIKey of 5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride?
The InChIKey is YINOSUDQMBRZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S.ClH/c1-9-3-4-12(6-13(9)14(16)18)21(19,20)17-8-11(7-15)5-10(17)2;/h3-4,6,10-11H,5,7-8,15H2,1-2H3,(H2,16,18);1H.
What are the key properties of 5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride?
5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride has a molecular weight of 347.87 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 120582136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).