methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate

C25H22F3NO7S2 — CID 57430776

IUPACmethyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1cc(S(=O)(=O)c3ccccc3)ccc1C(F)(F)F)C2
InChIInChI=1S/C25H22F3NO7S2/c1-35-24(30)15-36-19-8-7-16-11-18(12-17(16)13-19)29-38(33,34)23-14-21(9-10-22(23)25(26,27)28)37(31,32)20-5-3-2-4-6-20/h2-10,13-14,18,29H,11-12,15H2,1H3
InChIKeyYCMAOCJDSZKWII-UHFFFAOYSA-N
MW569.58 g/mol
LogP3.54
Rot. Bonds8

About methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate

methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate (PubChem CID 57430776) has the molecular formula C25H22F3NO7S2 and a molecular weight of 569.58 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate
PubChem CID57430776
Molecular FormulaC25H22F3NO7S2
Molecular Weight569.58 g/mol
Exact Mass569.08
IUPAC Namemethyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1cc(S(=O)(=O)c3ccccc3)ccc1C(F)(F)F)C2
InChIInChI=1S/C25H22F3NO7S2/c1-35-24(30)15-36-19-8-7-16-11-18(12-17(16)13-19)29-38(33,34)23-14-21(9-10-22(23)25(26,27)28)37(31,32)20-5-3-2-4-6-20/h2-10,13-14,18,29H,11-12,15H2,1H3
InChIKeyYCMAOCJDSZKWII-UHFFFAOYSA-N
XLogP3.54
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate (CID 57430776) is methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate is COC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1cc(S(=O)(=O)c3ccccc3)ccc1C(F)(F)F)C2.
What is the InChIKey of methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate?
The InChIKey is YCMAOCJDSZKWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO7S2/c1-35-24(30)15-36-19-8-7-16-11-18(12-17(16)13-19)29-38(33,34)23-14-21(9-10-22(23)25(26,27)28)37(31,32)20-5-3-2-4-6-20/h2-10,13-14,18,29H,11-12,15H2,1H3.
What are the key properties of methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate?
methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate has a molecular weight of 569.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetate is sourced from PubChem (CID 57430776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).