[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C20H23NO5S — CID 25161532

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO5S/c1-16-8-10-18(11-9-16)27(24,25)13-12-20(23)26-15-19(22)21(2)14-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3
InChIKeyUHABAGQYPYVRQN-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.36
Rot. Bonds8

About [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 25161532) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID25161532
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO5S/c1-16-8-10-18(11-9-16)27(24,25)13-12-20(23)26-15-19(22)21(2)14-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3
InChIKeyUHABAGQYPYVRQN-UHFFFAOYSA-N
XLogP2.36
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 25161532) is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is UHABAGQYPYVRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-16-8-10-18(11-9-16)27(24,25)13-12-20(23)26-15-19(22)21(2)14-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 389.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 25161532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).