[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate

C20H23NO5S — CID 7909281

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C20H23NO5S/c1-14-11-16(3)18(12-15(14)2)19(22)13-26-20(23)9-10-21-27(24,25)17-7-5-4-6-8-17/h4-8,11-12,21H,9-10,13H2,1-3H3
InChIKeyKERPXRZKQPIFDC-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.71
Rot. Bonds8

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 7909281) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
PubChem CID7909281
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C20H23NO5S/c1-14-11-16(3)18(12-15(14)2)19(22)13-26-20(23)9-10-21-27(24,25)17-7-5-4-6-8-17/h4-8,11-12,21H,9-10,13H2,1-3H3
InChIKeyKERPXRZKQPIFDC-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-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 7909287
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614532
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8574767
phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978357
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978287
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(benzenesulfonamido)propanoate
CID 7913064
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30441665
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42967356
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4316218
(5-acetyl-2-methoxyphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7909301
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 60643076
[2-(1H-indol-3-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035639

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate (CID 7909281) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate is Cc1cc(C)c(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is KERPXRZKQPIFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14-11-16(3)18(12-15(14)2)19(22)13-26-20(23)9-10-21-27(24,25)17-7-5-4-6-8-17/h4-8,11-12,21H,9-10,13H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)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 [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 7909281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).