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

C20H21NO6S — CID 7467911

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO6S/c1-12(19(22)15-7-6-13-4-3-5-14(13)10-15)27-20(23)17-11-16(28(21,24)25)8-9-18(17)26-2/h6-12H,3-5H2,1-2H3,(H2,21,24,25)/t12-/m0/s1
InChIKeyQFBVPNXHJHREBY-LBPRGKRZSA-N
MW403.46 g/mol
LogP2.26
Rot. Bonds6

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

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 7467911) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID7467911
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H21NO6S/c1-12(19(22)15-7-6-13-4-3-5-14(13)10-15)27-20(23)17-11-16(28(21,24)25)8-9-18(17)26-2/h6-12H,3-5H2,1-2H3,(H2,21,24,25)/t12-/m0/s1
InChIKeyQFBVPNXHJHREBY-LBPRGKRZSA-N
XLogP2.26
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467961
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890664
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466260
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849248
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 43030638
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 7767577
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743797
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 42986190
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786289
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786288
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate (CID 7467911) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is QFBVPNXHJHREBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-12(19(22)15-7-6-13-4-3-5-14(13)10-15)27-20(23)17-11-16(28(21,24)25)8-9-18(17)26-2/h6-12H,3-5H2,1-2H3,(H2,21,24,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 403.46 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 7467911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).