[2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C19H22N2O5S — CID 7168457

IUPAC[2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-15-8-10-17(11-9-15)27(24,25)20-13-12-19(23)26-14-18(22)21(2)16-6-4-3-5-7-16/h3-11,20H,12-14H2,1-2H3
InChIKeyLDENQMUTNHFHQF-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.87
Rot. Bonds8

About [2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 7168457) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID7168457
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-15-8-10-17(11-9-15)27(24,25)20-13-12-19(23)26-14-18(22)21(2)16-6-4-3-5-7-16/h3-11,20H,12-14H2,1-2H3
InChIKeyLDENQMUTNHFHQF-UHFFFAOYSA-N
XLogP1.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 7168457) is [2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is LDENQMUTNHFHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-15-8-10-17(11-9-15)27(24,25)20-13-12-19(23)26-14-18(22)21(2)16-6-4-3-5-7-16/h3-11,20H,12-14H2,1-2H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 390.46 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7168457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).