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

C21H27NO4S — CID 609789

IUPACethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc(C)cc1
InChIInChI=1S/C21H27NO4S/c1-6-26-20(23)13-19(18-9-7-14(2)8-10-18)22-27(24,25)21-16(4)11-15(3)12-17(21)5/h7-12,19,22H,6,13H2,1-5H3
InChIKeyNVJLKGKLZLJNLO-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.89
Rot. Bonds7

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

ethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 609789) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID609789
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Nameethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc(C)cc1
InChIInChI=1S/C21H27NO4S/c1-6-26-20(23)13-19(18-9-7-14(2)8-10-18)22-27(24,25)21-16(4)11-15(3)12-17(21)5/h7-12,19,22H,6,13H2,1-5H3
InChIKeyNVJLKGKLZLJNLO-UHFFFAOYSA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 609789) is ethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is CCOC(=O)CC(NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is NVJLKGKLZLJNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-6-26-20(23)13-19(18-9-7-14(2)8-10-18)22-27(24,25)21-16(4)11-15(3)12-17(21)5/h7-12,19,22H,6,13H2,1-5H3.
What are the key properties of ethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
ethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 389.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 609789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).