ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate

C20H20ClNO5S — CID 135064587

IUPACethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@]1(Cl)Cc2ccccc2C1=O
InChIInChI=1S/C20H20ClNO5S/c1-3-27-19(24)17(22-28(25,26)15-10-8-13(2)9-11-15)20(21)12-14-6-4-5-7-16(14)18(20)23/h4-11,17,22H,3,12H2,1-2H3/t17-,20-/m0/s1
InChIKeyJLAKVYSPHWIREK-PXNSSMCTSA-N
MW421.90 g/mol
LogP2.62
Rot. Bonds6

About ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate

ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 135064587) has the molecular formula C20H20ClNO5S and a molecular weight of 421.90 g/mol. Its IUPAC name is ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID135064587
Molecular FormulaC20H20ClNO5S
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Nameethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@]1(Cl)Cc2ccccc2C1=O
InChIInChI=1S/C20H20ClNO5S/c1-3-27-19(24)17(22-28(25,26)15-10-8-13(2)9-11-15)20(21)12-14-6-4-5-7-16(14)18(20)23/h4-11,17,22H,3,12H2,1-2H3/t17-,20-/m0/s1
InChIKeyJLAKVYSPHWIREK-PXNSSMCTSA-N
XLogP2.62
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062048
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135058051
ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135061257
methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135061567
ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062047
ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062240
ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate
CID 135062646
ethyl 2-(2-chloro-3-oxo-1H-inden-2-yl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 135063446
tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135064586
Ethyl 3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 101797892
ethyl (2S)-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 101946867

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate (CID 135064587) is ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate is CCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@]1(Cl)Cc2ccccc2C1=O.
What is the InChIKey of ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is JLAKVYSPHWIREK-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H20ClNO5S/c1-3-27-19(24)17(22-28(25,26)15-10-8-13(2)9-11-15)20(21)12-14-6-4-5-7-16(14)18(20)23/h4-11,17,22H,3,12H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate?
ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 421.90 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 135064587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).