[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate

C21H24Cl2N2O6S — CID 4843405

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)C(C)O)c(C)c1
InChIInChI=1S/C21H24Cl2N2O6S/c1-11-7-12(2)19(13(3)8-11)24-18(27)10-31-21(28)20(14(4)26)25-32(29,30)15-5-6-16(22)17(23)9-15/h5-9,14,20,25-26H,10H2,1-4H3,(H,24,27)
InChIKeyMAZWGIMDVXMNSD-UHFFFAOYSA-N
MW503.40 g/mol
LogP3.13
Rot. Bonds8

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 4843405) has the molecular formula C21H24Cl2N2O6S and a molecular weight of 503.40 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID4843405
Molecular FormulaC21H24Cl2N2O6S
Molecular Weight503.40 g/mol
Exact Mass502.07
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)C(C)O)c(C)c1
InChIInChI=1S/C21H24Cl2N2O6S/c1-11-7-12(2)19(13(3)8-11)24-18(27)10-31-21(28)20(14(4)26)25-32(29,30)15-5-6-16(22)17(23)9-15/h5-9,14,20,25-26H,10H2,1-4H3,(H,24,27)
InChIKeyMAZWGIMDVXMNSD-UHFFFAOYSA-N
XLogP3.13
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2429146
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323714
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 42898664
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 40882090
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 40882093
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725051
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606354
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862687
[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 41187847
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570278
N-(4-tert-butylphenyl)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanamide
CID 42924513
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 24527190

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 4843405) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate is Cc1cc(C)c(NC(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)C(C)O)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is MAZWGIMDVXMNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O6S/c1-11-7-12(2)19(13(3)8-11)24-18(27)10-31-21(28)20(14(4)26)25-32(29,30)15-5-6-16(22)17(23)9-15/h5-9,14,20,25-26H,10H2,1-4H3,(H,24,27).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 503.40 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 4843405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).