[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C23H28N2O6S — CID 2432945

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C23H28N2O6S/c1-17-3-4-18(2)21(15-17)24-22(26)16-31-23(27)10-7-19-5-8-20(9-6-19)32(28,29)25-11-13-30-14-12-25/h3-6,8-9,15H,7,10-14,16H2,1-2H3,(H,24,26)
InChIKeyXVEAMGYJTDHWLD-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.44
Rot. Bonds8

About [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 2432945) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID2432945
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C23H28N2O6S/c1-17-3-4-18(2)21(15-17)24-22(26)16-31-23(27)10-7-19-5-8-20(9-6-19)32(28,29)25-11-13-30-14-12-25/h3-6,8-9,15H,7,10-14,16H2,1-2H3,(H,24,26)
InChIKeyXVEAMGYJTDHWLD-UHFFFAOYSA-N
XLogP2.44
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 2432945) is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is Cc1ccc(C)c(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is XVEAMGYJTDHWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-17-3-4-18(2)21(15-17)24-22(26)16-31-23(27)10-7-19-5-8-20(9-6-19)32(28,29)25-11-13-30-14-12-25/h3-6,8-9,15H,7,10-14,16H2,1-2H3,(H,24,26).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 460.55 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 2432945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).