[2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C23H27NO5S — CID 2355596

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCc1ccc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H27NO5S/c1-18-5-10-20(11-6-18)22(25)17-29-23(26)14-9-19-7-12-21(13-8-19)30(27,28)24-15-3-2-4-16-24/h5-8,10-13H,2-4,9,14-17H2,1H3
InChIKeySFZOLJMMKXLBIZ-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.53
Rot. Bonds8

About [2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

[2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 2355596) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID2355596
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCc1ccc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H27NO5S/c1-18-5-10-20(11-6-18)22(25)17-29-23(26)14-9-19-7-12-21(13-8-19)30(27,28)24-15-3-2-4-16-24/h5-8,10-13H,2-4,9,14-17H2,1H3
InChIKeySFZOLJMMKXLBIZ-UHFFFAOYSA-N
XLogP3.53
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Acetyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 1168144
(2-Oxocyclohexyl) 3-piperidin-1-ylsulfonylbenzoate
CID 3391826
(1-Oxo-1-phenylpropan-2-yl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3442790
[1-(4-Ethylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 5038753
4-[4-(4-Methyl-benzoyl)-piperidine-1-sulfonyl]-benzoic acid
CID 6487030
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate
CID 25163373
Phenacyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2346311
[2-(2-Fluorophenyl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2356085
[2-(4-Methylphenyl)-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2404173
[1-(4-Ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 4638117
(4-Methylphenyl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2510970
[2-Oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2549681

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 2355596) is [2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is Cc1ccc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is SFZOLJMMKXLBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-18-5-10-20(11-6-18)22(25)17-29-23(26)14-9-19-7-12-21(13-8-19)30(27,28)24-15-3-2-4-16-24/h5-8,10-13H,2-4,9,14-17H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
[2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 429.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 2355596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).