3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid

C21H21NO5S — CID 51049484

IUPAC3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(CCC(=O)O)cc3)cccc12
InChIInChI=1S/C21H21NO5S/c1-22(2)19-7-3-6-18-17(19)5-4-8-20(18)28(25,26)27-16-12-9-15(10-13-16)11-14-21(23)24/h3-10,12-13H,11,14H2,1-2H3,(H,23,24)
InChIKeyOXLUIPKETRQAKZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.69
Rot. Bonds7

About 3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid

3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (PubChem CID 51049484) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
PubChem CID51049484
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(CCC(=O)O)cc3)cccc12
InChIInChI=1S/C21H21NO5S/c1-22(2)19-7-3-6-18-17(19)5-4-8-20(18)28(25,26)27-16-12-9-15(10-13-16)11-14-21(23)24/h3-10,12-13H,11,14H2,1-2H3,(H,23,24)
InChIKeyOXLUIPKETRQAKZ-UHFFFAOYSA-N
XLogP3.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N,O-Didansyl-L-Tyrosine
CID 446468
(S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonyloxy)-phenyl]-2-(6-nitro-naphthalene-1-sulfonylamino)-propionic acid
CID 44388299
(S)-2-(6-Amino-naphthalene-1-sulfonylamino)-3-[4-(5-dimethylamino-naphthalene-1-sulfonyloxy)-phenyl]-propionic acid
CID 44388300
Dansyl derivative, rigid DDT, 1R
CID 57339771
Dansyl-tyr-val-gly
CID 15932701
Dansyltyrosine deriviative 34B
CID 51049516
Dansyltyrosine deriviative 16B
CID 51049501
Dansyltyrosine deriviative 19B
CID 51049503
Dansyltyrosine deriviative 20B
CID 51049504
Dansyl derivative, 2L
CID 57339772
Dansyltyrosine deriviative 1B
CID 51049486
Dansyltyrosine deriviative 7B
CID 51049492

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (CID 51049484) is 3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(CCC(=O)O)cc3)cccc12.
What is the InChIKey of 3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The InChIKey is OXLUIPKETRQAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-22(2)19-7-3-6-18-17(19)5-4-8-20(18)28(25,26)27-16-12-9-15(10-13-16)11-14-21(23)24/h3-10,12-13H,11,14H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid has a molecular weight of 399.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is sourced from PubChem (CID 51049484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).