2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid

C20H22FNO6S — CID 70399851

IUPAC2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2c(c1)OCCC2CNS(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C20H22FNO6S/c1-20(2,19(23)24)28-15-5-8-17-13(9-10-27-18(17)11-15)12-22-29(25,26)16-6-3-14(21)4-7-16/h3-8,11,13,22H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyWGIQUNWTTRBPBB-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.91
Rot. Bonds7

About 2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid

2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid (PubChem CID 70399851) has the molecular formula C20H22FNO6S and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid
PubChem CID70399851
Molecular FormulaC20H22FNO6S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2c(c1)OCCC2CNS(=O)(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C20H22FNO6S/c1-20(2,19(23)24)28-15-5-8-17-13(9-10-27-18(17)11-15)12-22-29(25,26)16-6-3-14(21)4-7-16/h3-8,11,13,22H,9-10,12H2,1-2H3,(H,23,24)
InChIKeyWGIQUNWTTRBPBB-UHFFFAOYSA-N
XLogP2.91
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid (CID 70399851) is 2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid is CC(C)(Oc1ccc2c(c1)OCCC2CNS(=O)(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid?
The InChIKey is WGIQUNWTTRBPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO6S/c1-20(2,19(23)24)28-15-5-8-17-13(9-10-27-18(17)11-15)12-22-29(25,26)16-6-3-14(21)4-7-16/h3-8,11,13,22H,9-10,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid?
2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid has a molecular weight of 423.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 70399851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).