1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one

C18H28N2O5S — CID 125120163

IUPAC1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCCC[C@H]2[C@@H](C)N)cc1OC
InChIInChI=1S/C18H28N2O5S/c1-13(19)15-6-4-5-10-20(15)18(21)9-11-26(22,23)14-7-8-16(24-2)17(12-14)25-3/h7-8,12-13,15H,4-6,9-11,19H2,1-3H3/t13-,15+/m1/s1
InChIKeyTZIXEUUNIKAQFX-HIFRSBDPSA-N
MW384.50 g/mol
LogP1.60
Rot. Bonds7

About 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one

1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one (PubChem CID 125120163) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
PubChem CID125120163
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCCC[C@H]2[C@@H](C)N)cc1OC
InChIInChI=1S/C18H28N2O5S/c1-13(19)15-6-4-5-10-20(15)18(21)9-11-26(22,23)14-7-8-16(24-2)17(12-14)25-3/h7-8,12-13,15H,4-6,9-11,19H2,1-3H3/t13-,15+/m1/s1
InChIKeyTZIXEUUNIKAQFX-HIFRSBDPSA-N
XLogP1.60
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one with MolForge

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Related Compounds

1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125119780
3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 110416123
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 119435917
1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355283
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119434544
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119435232
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119434924
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one
CID 119435506
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 110633484
3-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylmorpholin-4-yl)propan-1-one
CID 110631062
3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490636
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one (CID 125120163) is 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one is COc1ccc(S(=O)(=O)CCC(=O)N2CCCC[C@H]2[C@@H](C)N)cc1OC.
What is the InChIKey of 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one?
The InChIKey is TZIXEUUNIKAQFX-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-13(19)15-6-4-5-10-20(15)18(21)9-11-26(22,23)14-7-8-16(24-2)17(12-14)25-3/h7-8,12-13,15H,4-6,9-11,19H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one?
1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one has a molecular weight of 384.50 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 125120163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).