[(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate

C22H33N3O6S — CID 92759758

IUPAC[(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1N1CCN(C(=O)[C@H](C)OC(C)=O)CC1
InChIInChI=1S/C22H33N3O6S/c1-16-6-5-9-25(15-16)32(28,29)19-7-8-21(30-4)20(14-19)23-10-12-24(13-11-23)22(27)17(2)31-18(3)26/h7-8,14,16-17H,5-6,9-13,15H2,1-4H3/t16-,17-/m0/s1
InChIKeyGRDUQIYVIFXWHE-IRXDYDNUSA-N
MW467.59 g/mol
LogP1.72
Rot. Bonds6

About [(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate

[(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 92759758) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is [(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
PubChem CID92759758
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name[(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1N1CCN(C(=O)[C@H](C)OC(C)=O)CC1
InChIInChI=1S/C22H33N3O6S/c1-16-6-5-9-25(15-16)32(28,29)19-7-8-21(30-4)20(14-19)23-10-12-24(13-11-23)22(27)17(2)31-18(3)26/h7-8,14,16-17H,5-6,9-13,15H2,1-4H3/t16-,17-/m0/s1
InChIKeyGRDUQIYVIFXWHE-IRXDYDNUSA-N
XLogP1.72
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one
CID 92758505
(2S)-2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759775
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine
CID 98402108
(2,6-difluorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92768763
(3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92769509
6-chloro-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]hexan-1-one
CID 92759632
[4-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46088285
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46088470
[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 98151472
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidine-2,5-dione
CID 133200153
[(2S)-1-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46088701
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate (CID 92759758) is [(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate is COc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1N1CCN(C(=O)[C@H](C)OC(C)=O)CC1.
What is the InChIKey of [(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is GRDUQIYVIFXWHE-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-16-6-5-9-25(15-16)32(28,29)19-7-8-21(30-4)20(14-19)23-10-12-24(13-11-23)22(27)17(2)31-18(3)26/h7-8,14,16-17H,5-6,9-13,15H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of [(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate?
[(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 467.59 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[2-methoxy-5-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 92759758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).