methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate

C20H20FNO5S — CID 14071509

IUPACmethyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C20H20FNO5S/c1-27-20(24)9-8-19(23)14-3-2-13-11-17(12-15(13)10-14)22-28(25,26)18-6-4-16(21)5-7-18/h2-7,10,17,22H,8-9,11-12H2,1H3
InChIKeyJNISYLDEJXXQPV-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.41
Rot. Bonds7

About methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate

methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate (PubChem CID 14071509) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate
PubChem CID14071509
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Namemethyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C20H20FNO5S/c1-27-20(24)9-8-19(23)14-3-2-13-11-17(12-15(13)10-14)22-28(25,26)18-6-4-16(21)5-7-18/h2-7,10,17,22H,8-9,11-12H2,1H3
InChIKeyJNISYLDEJXXQPV-UHFFFAOYSA-N
XLogP2.41
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate (CID 14071509) is methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate?
The InChIKey is JNISYLDEJXXQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-27-20(24)9-8-19(23)14-3-2-13-11-17(12-15(13)10-14)22-28(25,26)18-6-4-16(21)5-7-18/h2-7,10,17,22H,8-9,11-12H2,1H3.
What are the key properties of methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate?
methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate has a molecular weight of 405.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate is sourced from PubChem (CID 14071509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).