1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone

C14H20N2O3S — CID 120777678

IUPAC1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C14H20N2O3S/c1-11(17)12-4-3-5-13(8-12)20(18,19)16-7-6-14(2,9-15)10-16/h3-5,8H,6-7,9-10,15H2,1-2H3
InChIKeySDVUPIIEWYPBNW-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.25
Rot. Bonds4

About 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone

1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 120777678) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone
PubChem CID120777678
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C14H20N2O3S/c1-11(17)12-4-3-5-13(8-12)20(18,19)16-7-6-14(2,9-15)10-16/h3-5,8H,6-7,9-10,15H2,1-2H3
InChIKeySDVUPIIEWYPBNW-UHFFFAOYSA-N
XLogP1.25
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 120777902
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120777989
ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate
CID 120778304
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
N-[5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylphenyl]acetamide
CID 120777604
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 120777741
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 120778149
N-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-N-methylacetamide;hydrochloride
CID 120777447
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone (CID 120777678) is 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1.
What is the InChIKey of 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is SDVUPIIEWYPBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11(17)12-4-3-5-13(8-12)20(18,19)16-7-6-14(2,9-15)10-16/h3-5,8H,6-7,9-10,15H2,1-2H3.
What are the key properties of 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone?
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 296.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 120777678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).