[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate

C20H23ClN2O6S — CID 55323714

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)cc1
InChIInChI=1S/C20H23ClN2O6S/c1-12-9-13(2)19(17(21)10-12)22-18(24)11-29-20(25)14(3)23-30(26,27)16-7-5-15(28-4)6-8-16/h5-10,14,23H,11H2,1-4H3,(H,22,24)
InChIKeyNABYJLWUIBFIMY-UHFFFAOYSA-N
MW454.93 g/mol
LogP2.81
Rot. Bonds8

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55323714) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55323714
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)cc1
InChIInChI=1S/C20H23ClN2O6S/c1-12-9-13(2)19(17(21)10-12)22-18(24)11-29-20(25)14(3)23-30(26,27)16-7-5-15(28-4)6-8-16/h5-10,14,23H,11H2,1-4H3,(H,22,24)
InChIKeyNABYJLWUIBFIMY-UHFFFAOYSA-N
XLogP2.81
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55936393
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323630
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927809
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 26034267
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927790
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4843405
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928378
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865308
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 42463282
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate
CID 55323585

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55323714) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)cc1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is NABYJLWUIBFIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-12-9-13(2)19(17(21)10-12)22-18(24)11-29-20(25)14(3)23-30(26,27)16-7-5-15(28-4)6-8-16/h5-10,14,23H,11H2,1-4H3,(H,22,24).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 454.93 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55323714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).