2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid

C22H28N2O8S — CID 11363638

IUPAC2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
SMILESCS(=O)(=O)Nc1cc(OCC(O)CNC2CCc3ccc(OCC(=O)O)cc3C2)ccc1O
InChIInChI=1S/C22H28N2O8S/c1-33(29,30)24-20-10-19(6-7-21(20)26)31-12-17(25)11-23-16-4-2-14-3-5-18(9-15(14)8-16)32-13-22(27)28/h3,5-7,9-10,16-17,23-26H,2,4,8,11-13H2,1H3,(H,27,28)
InChIKeyYFITZFVZXVRNQR-UHFFFAOYSA-N
MW480.54 g/mol
LogP1.11
Rot. Bonds11

About 2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid

2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid (PubChem CID 11363638) has the molecular formula C22H28N2O8S and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
PubChem CID11363638
Molecular FormulaC22H28N2O8S
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Name2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
SMILESCS(=O)(=O)Nc1cc(OCC(O)CNC2CCc3ccc(OCC(=O)O)cc3C2)ccc1O
InChIInChI=1S/C22H28N2O8S/c1-33(29,30)24-20-10-19(6-7-21(20)26)31-12-17(25)11-23-16-4-2-14-3-5-18(9-15(14)8-16)32-13-22(27)28/h3,5-7,9-10,16-17,23-26H,2,4,8,11-13H2,1H3,(H,27,28)
InChIKeyYFITZFVZXVRNQR-UHFFFAOYSA-N
XLogP1.11
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide
CID 22182063
tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate
CID 68583502
2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 67686196
ethyl 2-[[(6S)-6-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrochloride
CID 70131486
N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride
CID 69330596
2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid
CID 18007434
[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride
CID 18340064
2-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 22182086
2-[[(7S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylacetamide
CID 15453437
N-[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]acetamide
CID 69330059
ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686159
2-[3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]phenoxy]acetic acid
CID 24949260

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid (CID 11363638) is 2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid is CS(=O)(=O)Nc1cc(OCC(O)CNC2CCc3ccc(OCC(=O)O)cc3C2)ccc1O.
What is the InChIKey of 2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The InChIKey is YFITZFVZXVRNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8S/c1-33(29,30)24-20-10-19(6-7-21(20)26)31-12-17(25)11-23-16-4-2-14-3-5-18(9-15(14)8-16)32-13-22(27)28/h3,5-7,9-10,16-17,23-26H,2,4,8,11-13H2,1H3,(H,27,28).
What are the key properties of 2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid has a molecular weight of 480.54 g/mol, XLogP of 1.11, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid is sourced from PubChem (CID 11363638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).