[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate

C20H20N2O6S — CID 7193932

IUPAC[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H20N2O6S/c1-13(27-20(24)18-11-14-7-4-5-10-17(14)28-18)19(23)21-15-8-6-9-16(12-15)29(25,26)22(2)3/h4-13H,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyNESVDKWSBYOTMV-CYBMUJFWSA-N
MW416.46 g/mol
LogP2.87
Rot. Bonds6

About [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate

[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate (PubChem CID 7193932) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
PubChem CID7193932
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H20N2O6S/c1-13(27-20(24)18-11-14-7-4-5-10-17(14)28-18)19(23)21-15-8-6-9-16(12-15)29(25,26)22(2)3/h4-13H,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyNESVDKWSBYOTMV-CYBMUJFWSA-N
XLogP2.87
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790183
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864249
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811653
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7284182
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193579
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate
CID 41432182
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 8758830
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 8647619
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018615
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 16503015
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568279

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate (CID 7193932) is [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate is C[C@@H](OC(=O)c1cc2ccccc2o1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The InChIKey is NESVDKWSBYOTMV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-13(27-20(24)18-11-14-7-4-5-10-17(14)28-18)19(23)21-15-8-6-9-16(12-15)29(25,26)22(2)3/h4-13H,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7193932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).