[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C22H27NO5S — CID 7978287

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)OCC(=O)c2cc(C)ccc2C)c(C)c1
InChIInChI=1S/C22H27NO5S/c1-14-6-7-16(3)19(12-14)20(24)13-28-21(25)8-9-23-29(26,27)22-17(4)10-15(2)11-18(22)5/h6-7,10-12,23H,8-9,13H2,1-5H3
InChIKeyTUPJEHKPKHLRDT-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.32
Rot. Bonds8

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 7978287) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID7978287
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)OCC(=O)c2cc(C)ccc2C)c(C)c1
InChIInChI=1S/C22H27NO5S/c1-14-6-7-16(3)19(12-14)20(24)13-28-21(25)8-9-23-29(26,27)22-17(4)10-15(2)11-18(22)5/h6-7,10-12,23H,8-9,13H2,1-5H3
InChIKeyTUPJEHKPKHLRDT-UHFFFAOYSA-N
XLogP3.32
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978357
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734573
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 7909281
[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 3407201
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978309
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947660
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614532
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate
CID 7981526
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30441665
N-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 26577512
N-(2-hydroxy-4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 51166424
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 7978287) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is Cc1cc(C)c(S(=O)(=O)NCCC(=O)OCC(=O)c2cc(C)ccc2C)c(C)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is TUPJEHKPKHLRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-14-6-7-16(3)19(12-14)20(24)13-28-21(25)8-9-23-29(26,27)22-17(4)10-15(2)11-18(22)5/h6-7,10-12,23H,8-9,13H2,1-5H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 417.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7978287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).