[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate

C19H19N3O5S — CID 7666755

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H19N3O5S/c1-13(18(23)21-16-8-4-6-14(10-16)12-20)27-19(24)15-7-5-9-17(11-15)28(25,26)22(2)3/h4-11,13H,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyXYOBRHZENHGYHN-ZDUSSCGKSA-N
MW401.44 g/mol
LogP1.99
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 7666755) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
PubChem CID7666755
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H19N3O5S/c1-13(18(23)21-16-8-4-6-14(10-16)12-20)27-19(24)15-7-5-9-17(11-15)28(25,26)22(2)3/h4-11,13H,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyXYOBRHZENHGYHN-ZDUSSCGKSA-N
XLogP1.99
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018615
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790183
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313766
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973809
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836861
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386933

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate (CID 7666755) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate is C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is XYOBRHZENHGYHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-13(18(23)21-16-8-4-6-14(10-16)12-20)27-19(24)15-7-5-9-17(11-15)28(25,26)22(2)3/h4-11,13H,1-3H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 401.44 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7666755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).