[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

C22H24FNO5S — CID 30800255

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCN(CCCC(=O)OCC(=O)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H24FNO5S/c1-24(30(27,28)20-11-9-19(23)10-12-20)13-3-6-22(26)29-15-21(25)18-8-7-16-4-2-5-17(16)14-18/h7-12,14H,2-6,13,15H2,1H3
InChIKeyUBDWMMUSRJLVMT-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.14
Rot. Bonds9

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 30800255) has the molecular formula C22H24FNO5S and a molecular weight of 433.50 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID30800255
Molecular FormulaC22H24FNO5S
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCN(CCCC(=O)OCC(=O)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H24FNO5S/c1-24(30(27,28)20-11-9-19(23)10-12-20)13-3-6-22(26)29-15-21(25)18-8-7-16-4-2-5-17(16)14-18/h7-12,14H,2-6,13,15H2,1H3
InChIKeyUBDWMMUSRJLVMT-UHFFFAOYSA-N
XLogP3.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 30800255) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is CN(CCCC(=O)OCC(=O)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is UBDWMMUSRJLVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5S/c1-24(30(27,28)20-11-9-19(23)10-12-20)13-3-6-22(26)29-15-21(25)18-8-7-16-4-2-5-17(16)14-18/h7-12,14H,2-6,13,15H2,1H3.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 433.50 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 30800255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).