phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C20H23NO5S — CID 7978357

IUPACphenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)OCC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C20H23NO5S/c1-14-11-15(2)20(16(3)12-14)27(24,25)21-10-9-19(23)26-13-18(22)17-7-5-4-6-8-17/h4-8,11-12,21H,9-10,13H2,1-3H3
InChIKeyVXZDQTRRXAVFQV-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.71
Rot. Bonds8

About phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 7978357) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namephenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID7978357
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namephenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)NCCC(=O)OCC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C20H23NO5S/c1-14-11-15(2)20(16(3)12-14)27(24,25)21-10-9-19(23)26-13-18(22)17-7-5-4-6-8-17/h4-8,11-12,21H,9-10,13H2,1-3H3
InChIKeyVXZDQTRRXAVFQV-UHFFFAOYSA-N
XLogP2.71
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978287
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 7909281
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(2,5-dimethylphenyl)sulfonylamino]propanoate
CID 7981526
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7909287
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30441665
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978309
N-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 38175688
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614503
[2-(3-fluorophenyl)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]butanoate
CID 8676797
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978211
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8574767
[2-(methylamino)-2-oxoethyl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7828802

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 7978357) is phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is Cc1cc(C)c(S(=O)(=O)NCCC(=O)OCC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is VXZDQTRRXAVFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14-11-15(2)20(16(3)12-14)27(24,25)21-10-9-19(23)26-13-18(22)17-7-5-4-6-8-17/h4-8,11-12,21H,9-10,13H2,1-3H3.
What are the key properties of phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 389.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7978357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).