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

C19H23N3O7S2 — CID 41432182

IUPAC[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H23N3O7S2/c1-13(29-19(24)16-10-5-6-11-17(16)21-30(4,25)26)18(23)20-14-8-7-9-15(12-14)31(27,28)22(2)3/h5-13,21H,1-4H3,(H,20,23)/t13-/m0/s1
InChIKeyPJNWGRKMHFIETD-ZDUSSCGKSA-N
MW469.54 g/mol
LogP1.49
Rot. Bonds8

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

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate (PubChem CID 41432182) has the molecular formula C19H23N3O7S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate
PubChem CID41432182
Molecular FormulaC19H23N3O7S2
Molecular Weight469.54 g/mol
Exact Mass469.10
IUPAC Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H23N3O7S2/c1-13(29-19(24)16-10-5-6-11-17(16)21-30(4,25)26)18(23)20-14-8-7-9-15(12-14)31(27,28)22(2)3/h5-13,21H,1-4H3,(H,20,23)/t13-/m0/s1
InChIKeyPJNWGRKMHFIETD-ZDUSSCGKSA-N
XLogP1.49
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(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
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 8647619
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568279
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42901144
[(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
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018615
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193932
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] butanoate
CID 7796832
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950162

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate?
The IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate (CID 41432182) is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate.
What is the SMILES notation for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate?
The canonical SMILES for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate is C[C@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate?
The InChIKey is PJNWGRKMHFIETD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O7S2/c1-13(29-19(24)16-10-5-6-11-17(16)21-30(4,25)26)18(23)20-14-8-7-9-15(12-14)31(27,28)22(2)3/h5-13,21H,1-4H3,(H,20,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate?
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate has a molecular weight of 469.54 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 41432182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).