[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C20H24N2O5S — CID 7234535

IUPAC[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)cc1C
InChIInChI=1S/C20H24N2O5S/c1-14-10-11-18(12-15(14)2)28(25,26)21-13-19(23)27-16(3)20(24)22(4)17-8-6-5-7-9-17/h5-12,16,21H,13H2,1-4H3/t16-/m0/s1
InChIKeyZFRCMCURXYDGCO-INIZCTEOSA-N
MW404.49 g/mol
LogP2.18
Rot. Bonds7

About [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 7234535) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID7234535
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)cc1C
InChIInChI=1S/C20H24N2O5S/c1-14-10-11-18(12-15(14)2)28(25,26)21-13-19(23)27-16(3)20(24)22(4)17-8-6-5-7-9-17/h5-12,16,21H,13H2,1-4H3/t16-/m0/s1
InChIKeyZFRCMCURXYDGCO-INIZCTEOSA-N
XLogP2.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234512
propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43010505
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885174
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 18269031
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7429425
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate
CID 7883744
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 42969466
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234471
2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate
CID 42977014
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55312176

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 7234535) is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)cc1C.
What is the InChIKey of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is ZFRCMCURXYDGCO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14-10-11-18(12-15(14)2)28(25,26)21-13-19(23)27-16(3)20(24)22(4)17-8-6-5-7-9-17/h5-12,16,21H,13H2,1-4H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 404.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7234535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).