[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate

C21H26N2O5S — CID 8527192

IUPAC[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1C
InChIInChI=1S/C21H26N2O5S/c1-14-9-10-17(11-15(14)2)12-20(24)28-16(3)21(25)22-18-7-6-8-19(13-18)29(26,27)23(4)5/h6-11,13,16H,12H2,1-5H3,(H,22,25)/t16-/m0/s1
InChIKeyBRBMYRKDUMLPRT-INIZCTEOSA-N
MW418.52 g/mol
LogP2.67
Rot. Bonds7

About [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 8527192) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
PubChem CID8527192
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1C
InChIInChI=1S/C21H26N2O5S/c1-14-9-10-17(11-15(14)2)12-20(24)28-16(3)21(25)22-18-7-6-8-19(13-18)29(26,27)23(4)5/h6-11,13,16H,12H2,1-5H3,(H,22,25)/t16-/m0/s1
InChIKeyBRBMYRKDUMLPRT-INIZCTEOSA-N
XLogP2.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate with MolForge

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Related Compounds

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] butanoate
CID 7796832
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950865
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-ethoxyacetate
CID 8709554
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553681
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527103
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 42900597
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386933
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 8647619
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738286
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 45353491
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 8758830
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811653

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate (CID 8527192) is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1C.
What is the InChIKey of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is BRBMYRKDUMLPRT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-9-10-17(11-15(14)2)12-20(24)28-16(3)21(25)22-18-7-6-8-19(13-18)29(26,27)23(4)5/h6-11,13,16H,12H2,1-5H3,(H,22,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 418.52 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 8527192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).