[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate

C21H26N2O5S — CID 8758830

IUPAC[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIInChI=1S/C21H26N2O5S/c1-5-19(16-10-7-6-8-11-16)21(25)28-15(2)20(24)22-17-12-9-13-18(14-17)29(26,27)23(3)4/h6-15,19H,5H2,1-4H3,(H,22,24)/t15-,19-/m0/s1
InChIKeyVLHZAWFWJSDRGX-KXBFYZLASA-N
MW418.52 g/mol
LogP3.00
Rot. Bonds8

About [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate (PubChem CID 8758830) 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] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
PubChem CID8758830
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1
InChIInChI=1S/C21H26N2O5S/c1-5-19(16-10-7-6-8-11-16)21(25)28-15(2)20(24)22-17-12-9-13-18(14-17)29(26,27)23(3)4/h6-15,19H,5H2,1-4H3,(H,22,24)/t15-,19-/m0/s1
InChIKeyVLHZAWFWJSDRGX-KXBFYZLASA-N
XLogP3.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] butanoate
CID 7796832
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-ethoxyacetate
CID 8709554
[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 8970855
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950865
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7810977
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864249
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7810987
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811653
N-[4-(dimethylsulfamoyl)phenyl]-2-phenylbutanamide
CID 6465200
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193932
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790183
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527192

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate?
The IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate (CID 8758830) is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate?
The canonical SMILES for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1.
What is the InChIKey of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate?
The InChIKey is VLHZAWFWJSDRGX-KXBFYZLASA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-19(16-10-7-6-8-11-16)21(25)28-15(2)20(24)22-17-12-9-13-18(14-17)29(26,27)23(3)4/h6-15,19H,5H2,1-4H3,(H,22,24)/t15-,19-/m0/s1.
What are the key properties of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate?
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate has a molecular weight of 418.52 g/mol, XLogP of 3.00, 8 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] (2S)-2-phenylbutanoate is sourced from PubChem (CID 8758830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).