1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one

C15H22N2O3S — CID 120777902

IUPAC1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C15H22N2O3S/c1-3-14(18)12-5-4-6-13(9-12)21(19,20)17-8-7-15(2,10-16)11-17/h4-6,9H,3,7-8,10-11,16H2,1-2H3
InChIKeyFSKQCJQDXWZROJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.64
Rot. Bonds5

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

1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one (PubChem CID 120777902) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one
PubChem CID120777902
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C15H22N2O3S/c1-3-14(18)12-5-4-6-13(9-12)21(19,20)17-8-7-15(2,10-16)11-17/h4-6,9H,3,7-8,10-11,16H2,1-2H3
InChIKeyFSKQCJQDXWZROJ-UHFFFAOYSA-N
XLogP1.64
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120777678
ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate
CID 120778304
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120777989
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
CID 120777392
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
1-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 61253737
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 39447843
N-[5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylphenyl]acetamide
CID 120777604
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one?
The IUPAC name of 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one (CID 120777902) is 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one.
What is the SMILES notation for 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one?
The canonical SMILES for 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one is CCC(=O)c1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1.
What is the InChIKey of 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one?
The InChIKey is FSKQCJQDXWZROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-14(18)12-5-4-6-13(9-12)21(19,20)17-8-7-15(2,10-16)11-17/h4-6,9H,3,7-8,10-11,16H2,1-2H3.
What are the key properties of 1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one?
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one has a molecular weight of 310.42 g/mol, XLogP of 1.64, 5 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]propan-1-one is sourced from PubChem (CID 120777902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).