[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate

C24H21NO5S — CID 10993798

IUPAC[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)N[C@H]2c3ccccc3C[C@H]2OC(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21NO5S/c1-16-11-13-19(14-12-16)31(28,29)25-22-20-10-6-5-9-18(20)15-21(22)30-24(27)23(26)17-7-3-2-4-8-17/h2-14,21-22,25H,15H2,1H3/t21-,22+/m1/s1
InChIKeyBURMOALIKDGWCN-YADHBBJMSA-N
MW435.50 g/mol
LogP3.37
Rot. Bonds6

About [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate

[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate (PubChem CID 10993798) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate
PubChem CID10993798
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)N[C@H]2c3ccccc3C[C@H]2OC(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H21NO5S/c1-16-11-13-19(14-12-16)31(28,29)25-22-20-10-6-5-9-18(20)15-21(22)30-24(27)23(26)17-7-3-2-4-8-17/h2-14,21-22,25H,15H2,1H3/t21-,22+/m1/s1
InChIKeyBURMOALIKDGWCN-YADHBBJMSA-N
XLogP3.37
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate?
The IUPAC name of [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate (CID 10993798) is [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate.
What is the SMILES notation for [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate?
The canonical SMILES for [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate is Cc1ccc(S(=O)(=O)N[C@H]2c3ccccc3C[C@H]2OC(=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate?
The InChIKey is BURMOALIKDGWCN-YADHBBJMSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-16-11-13-19(14-12-16)31(28,29)25-22-20-10-6-5-9-18(20)15-21(22)30-24(27)23(26)17-7-3-2-4-8-17/h2-14,21-22,25H,15H2,1H3/t21-,22+/m1/s1.
What are the key properties of [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate?
[(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate has a molecular weight of 435.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 10993798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).