[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate

C21H23NO5S — CID 7666637

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H23NO5S/c1-14(20(23)17-11-10-15-6-4-7-16(15)12-17)27-21(24)18-8-5-9-19(13-18)28(25,26)22(2)3/h5,8-14H,4,6-7H2,1-3H3/t14-/m0/s1
InChIKeyGPDFSNRXRZHDRU-AWEZNQCLSA-N
MW401.48 g/mol
LogP2.85
Rot. Bonds6

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 7666637) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
PubChem CID7666637
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H23NO5S/c1-14(20(23)17-11-10-15-6-4-7-16(15)12-17)27-21(24)18-8-5-9-19(13-18)28(25,26)22(2)3/h5,8-14H,4,6-7H2,1-3H3/t14-/m0/s1
InChIKeyGPDFSNRXRZHDRU-AWEZNQCLSA-N
XLogP2.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666906
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960679
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 94487619
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666884
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 40611767
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834734
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 42986190
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46629857
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7785718
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7694452
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 43030638

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate (CID 7666637) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate is C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is GPDFSNRXRZHDRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-14(20(23)17-11-10-15-6-4-7-16(15)12-17)27-21(24)18-8-5-9-19(13-18)28(25,26)22(2)3/h5,8-14H,4,6-7H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 401.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7666637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).