4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide

C13H19N3O3S — CID 115312365

IUPAC4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N2CCCC2CN)cc1
InChIInChI=1S/C13H19N3O3S/c1-15-13(17)10-4-6-12(7-5-10)20(18,19)16-8-2-3-11(16)9-14/h4-7,11H,2-3,8-9,14H2,1H3,(H,15,17)
InChIKeyPACBUCIKESGFMB-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.16
Rot. Bonds4

About 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide

4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide (PubChem CID 115312365) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
PubChem CID115312365
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N2CCCC2CN)cc1
InChIInChI=1S/C13H19N3O3S/c1-15-13(17)10-4-6-12(7-5-10)20(18,19)16-8-2-3-11(16)9-14/h4-7,11H,2-3,8-9,14H2,1H3,(H,15,17)
InChIKeyPACBUCIKESGFMB-UHFFFAOYSA-N
XLogP0.16
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 115312454
[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312453
[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988752
4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120707986
1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 45307785
4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284421
[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988891
[(2R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 124684733
N-methyl-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]sulfonylbenzamide
CID 34100038
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
CID 109058846
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
4-chloro-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286218

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide (CID 115312365) is 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide is CNC(=O)c1ccc(S(=O)(=O)N2CCCC2CN)cc1.
What is the InChIKey of 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The InChIKey is PACBUCIKESGFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-15-13(17)10-4-6-12(7-5-10)20(18,19)16-8-2-3-11(16)9-14/h4-7,11H,2-3,8-9,14H2,1H3,(H,15,17).
What are the key properties of 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide has a molecular weight of 297.38 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 115312365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).