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

C20H24N2O5S — CID 8647619

IUPAC[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(C)c1
InChIInChI=1S/C20H24N2O5S/c1-13-9-10-18(14(2)11-13)20(24)27-15(3)19(23)21-16-7-6-8-17(12-16)28(25,26)22(4)5/h6-12,15H,1-5H3,(H,21,23)/t15-/m0/s1
InChIKeyUMOKGZHPOGAZSV-HNNXBMFYSA-N
MW404.49 g/mol
LogP2.74
Rot. Bonds6

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

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate (PubChem CID 8647619) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
PubChem CID8647619
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(C)c1
InChIInChI=1S/C20H24N2O5S/c1-13-9-10-18(14(2)11-13)20(24)27-15(3)19(23)21-16-7-6-8-17(12-16)28(25,26)22(4)5/h6-12,15H,1-5H3,(H,21,23)/t15-/m0/s1
InChIKeyUMOKGZHPOGAZSV-HNNXBMFYSA-N
XLogP2.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568279
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811653
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864249
[(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-(methanesulfonamido)benzoate
CID 41432182
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42901144
N-[3-(dimethylsulfamoyl)phenyl]-2-(4-methylphenoxy)propanamide
CID 18146312
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018615
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790183
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950162
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate (CID 8647619) is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The canonical SMILES for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(C)c1.
What is the InChIKey of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The InChIKey is UMOKGZHPOGAZSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13-9-10-18(14(2)11-13)20(24)27-15(3)19(23)21-16-7-6-8-17(12-16)28(25,26)22(4)5/h6-12,15H,1-5H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate has a molecular weight of 404.49 g/mol, XLogP of 2.74, 6 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] 2,4-dimethylbenzoate is sourced from PubChem (CID 8647619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).