2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

C22H23NO5S — CID 19694559

IUPAC2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC=C2CCNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H23NO5S/c24-22(25)16-28-21-11-5-9-19-18(8-4-10-20(19)21)12-14-23-29(26,27)15-13-17-6-2-1-3-7-17/h1-3,5-9,11,13,15,23H,4,10,12,14,16H2,(H,24,25)/b15-13+
InChIKeyAGLQNZXYCPEGKY-FYWRMAATSA-N
MW413.50 g/mol
LogP3.46
Rot. Bonds9

About 2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 19694559) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
PubChem CID19694559
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC=C2CCNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H23NO5S/c24-22(25)16-28-21-11-5-9-19-18(8-4-10-20(19)21)12-14-23-29(26,27)15-13-17-6-2-1-3-7-17/h1-3,5-9,11,13,15,23H,4,10,12,14,16H2,(H,24,25)/b15-13+
InChIKeyAGLQNZXYCPEGKY-FYWRMAATSA-N
XLogP3.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (CID 19694559) is 2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC=C2CCNS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is AGLQNZXYCPEGKY-FYWRMAATSA-N. The full InChI is InChI=1S/C22H23NO5S/c24-22(25)16-28-21-11-5-9-19-18(8-4-10-20(19)21)12-14-23-29(26,27)15-13-17-6-2-1-3-7-17/h1-3,5-9,11,13,15,23H,4,10,12,14,16H2,(H,24,25)/b15-13+.
What are the key properties of 2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 413.50 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 19694559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).