[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate

C19H19N3O5S — CID 8018615

IUPAC[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESC[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H19N3O5S/c1-13(27-19(24)15-9-7-14(12-20)8-10-15)18(23)21-16-5-4-6-17(11-16)28(25,26)22(2)3/h4-11,13H,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyJCTOJBYQZNUHDS-CYBMUJFWSA-N
MW401.44 g/mol
LogP1.99
Rot. Bonds6

About [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate

[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate (PubChem CID 8018615) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
PubChem CID8018615
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESC[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H19N3O5S/c1-13(27-19(24)15-9-7-14(12-20)8-10-15)18(23)21-16-5-4-6-17(11-16)28(25,26)22(2)3/h4-11,13H,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyJCTOJBYQZNUHDS-CYBMUJFWSA-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

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666755
(2R)-2-(4-cyanophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 7818704
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790183
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386933
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864249
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 8647619
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811653
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate?
The IUPAC name of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate (CID 8018615) is [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate?
The canonical SMILES for [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate is C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate?
The InChIKey is JCTOJBYQZNUHDS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-13(27-19(24)15-9-7-14(12-20)8-10-15)18(23)21-16-5-4-6-17(11-16)28(25,26)22(2)3/h4-11,13H,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate?
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate 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 [(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 8018615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).