1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one

C16H24N2O5S — CID 125119780

IUPAC1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCC[C@H]2CN)cc1OC
InChIInChI=1S/C16H24N2O5S/c1-22-14-6-5-13(10-15(14)23-2)24(20,21)9-7-16(19)18-8-3-4-12(18)11-17/h5-6,10,12H,3-4,7-9,11,17H2,1-2H3/t12-/m0/s1
InChIKeyMUSQKFRKKIZHDV-LBPRGKRZSA-N
MW356.44 g/mol
LogP0.82
Rot. Bonds7

About 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one

1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one (PubChem CID 125119780) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
PubChem CID125119780
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCC[C@H]2CN)cc1OC
InChIInChI=1S/C16H24N2O5S/c1-22-14-6-5-13(10-15(14)23-2)24(20,21)9-7-16(19)18-8-3-4-12(18)11-17/h5-6,10,12H,3-4,7-9,11,17H2,1-2H3/t12-/m0/s1
InChIKeyMUSQKFRKKIZHDV-LBPRGKRZSA-N
XLogP0.82
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 110416123
1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125120163
3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490636
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355283
3-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylmorpholin-4-yl)propan-1-one
CID 110631062
3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 110408454
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 125119654
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 119630916
3-(3,4-dimethoxyphenyl)sulfonyl-1-(3,5-dimethylmorpholin-4-yl)propan-1-one
CID 110631191
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119632046
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one;hydrochloride
CID 119637167

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one (CID 125119780) is 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one is COc1ccc(S(=O)(=O)CCC(=O)N2CCC[C@H]2CN)cc1OC.
What is the InChIKey of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one?
The InChIKey is MUSQKFRKKIZHDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-22-14-6-5-13(10-15(14)23-2)24(20,21)9-7-16(19)18-8-3-4-12(18)11-17/h5-6,10,12H,3-4,7-9,11,17H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one?
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one has a molecular weight of 356.44 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 125119780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).