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

C23H28N2O6S — CID 2100125

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C
InChIInChI=1S/C23H28N2O6S/c1-17-4-3-5-21(18(17)2)24-22(26)16-31-23(27)11-8-19-6-9-20(10-7-19)32(28,29)25-12-14-30-15-13-25/h3-7,9-10H,8,11-16H2,1-2H3,(H,24,26)
InChIKeyJZNSREIFBHFFAI-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.44
Rot. Bonds8

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

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 2100125) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID2100125
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C
InChIInChI=1S/C23H28N2O6S/c1-17-4-3-5-21(18(17)2)24-22(26)16-31-23(27)11-8-19-6-9-20(10-7-19)32(28,29)25-12-14-30-15-13-25/h3-7,9-10H,8,11-16H2,1-2H3,(H,24,26)
InChIKeyJZNSREIFBHFFAI-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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Related Compounds

2-oxopropyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316342
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 5159053
N-(2-aminophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 119422735
(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824832
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
methyl 2-hydroxy-3-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]benzoate
CID 56543449
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 27272691
N-(2-bromophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 26536910
N-(3-chloro-2-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 26309208
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 3906998
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316309
N-(2,3-dimethylphenyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 7938577

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 2100125) is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is Cc1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is JZNSREIFBHFFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-17-4-3-5-21(18(17)2)24-22(26)16-31-23(27)11-8-19-6-9-20(10-7-19)32(28,29)25-12-14-30-15-13-25/h3-7,9-10H,8,11-16H2,1-2H3,(H,24,26).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[2-(2,3-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-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 2100125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).