[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate

C21H20N2O5S — CID 7653269

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
SMILESC[C@H](OC(=O)CNS(=O)(=O)c1ccccc1C#N)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H20N2O5S/c1-14(21(25)17-10-9-15-6-4-7-16(15)11-17)28-20(24)13-23-29(26,27)19-8-3-2-5-18(19)12-22/h2-3,5,8-11,14,23H,4,6-7,13H2,1H3/t14-/m0/s1
InChIKeyPEWNEKBNDFSMSC-AWEZNQCLSA-N
MW412.47 g/mol
LogP2.14
Rot. Bonds7

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate (PubChem CID 7653269) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
PubChem CID7653269
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
SMILESC[C@H](OC(=O)CNS(=O)(=O)c1ccccc1C#N)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H20N2O5S/c1-14(21(25)17-10-9-15-6-4-7-16(15)11-17)28-20(24)13-23-29(26,27)19-8-3-2-5-18(19)12-22/h2-3,5,8-11,14,23H,4,6-7,13H2,1H3/t14-/m0/s1
InChIKeyPEWNEKBNDFSMSC-AWEZNQCLSA-N
XLogP2.14
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

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[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate (CID 7653269) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate is C[C@H](OC(=O)CNS(=O)(=O)c1ccccc1C#N)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The InChIKey is PEWNEKBNDFSMSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14(21(25)17-10-9-15-6-4-7-16(15)11-17)28-20(24)13-23-29(26,27)19-8-3-2-5-18(19)12-22/h2-3,5,8-11,14,23H,4,6-7,13H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate has a molecular weight of 412.47 g/mol, XLogP of 2.14, 7 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-[(2-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7653269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).