ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate

C21H23NO6S — CID 9455692

IUPACethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC(=O)CNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C21H23NO6S/c1-2-27-21(24)16-7-10-18(11-8-16)28-20(23)14-22-29(25,26)19-12-9-15-5-3-4-6-17(15)13-19/h7-13,22H,2-6,14H2,1H3
InChIKeyDMHQWRIEMOOSSV-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.63
Rot. Bonds7

About ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate

ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate (PubChem CID 9455692) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate
PubChem CID9455692
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Nameethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC(=O)CNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C21H23NO6S/c1-2-27-21(24)16-7-10-18(11-8-16)28-20(23)14-22-29(25,26)19-12-9-15-5-3-4-6-17(15)13-19/h7-13,22H,2-6,14H2,1H3
InChIKeyDMHQWRIEMOOSSV-UHFFFAOYSA-N
XLogP2.63
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl 2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetate
CID 7847537
2,3-dihydro-1H-inden-5-yl 3-[(4-ethylphenyl)sulfonylamino]propanoate
CID 67677254
N-(4-acetylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetamide
CID 112999633
ethyl 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]acetyl]oxybenzoate
CID 9455723
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetate
CID 7847658
methyl 4-[(2-ethoxy-2-oxoethyl)sulfamoyl]benzoate
CID 60817086
(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 110670646
ethyl 4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoyl)benzoate
CID 120724132
N-(2-methylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetamide
CID 112990740
ethyl 4-[[2-[(4-chlorophenyl)methoxy]-2-oxoethyl]sulfamoyl]benzoate
CID 7725585
(2-anilino-2-oxoethyl) 2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetate
CID 7847645
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234471

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate?
The IUPAC name of ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate (CID 9455692) is ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate.
What is the SMILES notation for ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate?
The canonical SMILES for ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate is CCOC(=O)c1ccc(OC(=O)CNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate?
The InChIKey is DMHQWRIEMOOSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-2-27-21(24)16-7-10-18(11-8-16)28-20(23)14-22-29(25,26)19-12-9-15-5-3-4-6-17(15)13-19/h7-13,22H,2-6,14H2,1H3.
What are the key properties of ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate?
ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate has a molecular weight of 417.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetyl]oxybenzoate is sourced from PubChem (CID 9455692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).