[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate

C22H25NO6S — CID 4638117

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C22H25NO6S/c1-3-17-7-9-18(10-8-17)21(24)16(2)29-22(25)19-5-4-6-20(15-19)30(26,27)23-11-13-28-14-12-23/h4-10,15-16H,3,11-14H2,1-2H3
InChIKeyJNFIJTYTEKFJSR-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.70
Rot. Bonds7

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4638117) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID4638117
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C22H25NO6S/c1-3-17-7-9-18(10-8-17)21(24)16(2)29-22(25)19-5-4-6-20(15-19)30(26,27)23-11-13-28-14-12-23/h4-10,15-16H,3,11-14H2,1-2H3
InChIKeyJNFIJTYTEKFJSR-UHFFFAOYSA-N
XLogP2.70
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2910258
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2587685
(4-Methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2715851
2-oxo-1,2-diphenylethyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 2934405
(2-Oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241
(2-Oxocyclohexyl) 3-piperidin-1-ylsulfonylbenzoate
CID 3391826
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3879364
(3-Morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate
CID 8018752
(4-Tert-butylphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 16304810
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 4-(hydroxymethyl)benzoate
CID 25163373

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate (CID 4638117) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate is CCc1ccc(C(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is JNFIJTYTEKFJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-3-17-7-9-18(10-8-17)21(24)16(2)29-22(25)19-5-4-6-20(15-19)30(26,27)23-11-13-28-14-12-23/h4-10,15-16H,3,11-14H2,1-2H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 431.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4638117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).