[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate

C20H24N2O6S — CID 8634007

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
SMILESCCOc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-4-27-17-9-11-18(12-10-17)29(25,26)21-13-19(23)28-15(3)20(24)22-16-7-5-14(2)6-8-16/h5-12,15,21H,4,13H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyLHQCDFUZZQSBMG-HNNXBMFYSA-N
MW420.49 g/mol
LogP2.24
Rot. Bonds9

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate (PubChem CID 8634007) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
PubChem CID8634007
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
SMILESCCOc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-4-27-17-9-11-18(12-10-17)29(25,26)21-13-19(23)28-15(3)20(24)22-16-7-5-14(2)6-8-16/h5-12,15,21H,4,13H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyLHQCDFUZZQSBMG-HNNXBMFYSA-N
XLogP2.24
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925423
(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 110670646
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46794676
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 18274286
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617584
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617225
N-(4-ethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)sulfonylamino]acetamide
CID 112998900
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954206
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619042
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596522

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate (CID 8634007) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate is CCOc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate?
The InChIKey is LHQCDFUZZQSBMG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-4-27-17-9-11-18(12-10-17)29(25,26)21-13-19(23)28-15(3)20(24)22-16-7-5-14(2)6-8-16/h5-12,15,21H,4,13H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate has a molecular weight of 420.49 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate is sourced from PubChem (CID 8634007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).