[2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate

C28H27NO5S — CID 135315524

IUPAC[2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate
SMILESCCC(=O)Oc1ccccc1Oc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12
InChIInChI=1S/C28H27NO5S/c1-5-27(30)34-26-13-9-8-12-25(26)33-24-15-14-23(21-10-6-7-11-22(21)24)29-35(31,32)28-19(3)16-18(2)17-20(28)4/h6-17,29H,5H2,1-4H3
InChIKeyAWFSADARORFPRS-UHFFFAOYSA-N
MW489.59 g/mol
LogP6.67
Rot. Bonds7

About [2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate

[2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate (PubChem CID 135315524) has the molecular formula C28H27NO5S and a molecular weight of 489.59 g/mol. Its IUPAC name is [2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate.

Molecular Properties

Compound Name[2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate
PubChem CID135315524
Molecular FormulaC28H27NO5S
Molecular Weight489.59 g/mol
Exact Mass489.16
IUPAC Name[2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate
SMILESCCC(=O)Oc1ccccc1Oc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12
InChIInChI=1S/C28H27NO5S/c1-5-27(30)34-26-13-9-8-12-25(26)33-24-15-14-23(21-10-6-7-11-22(21)24)29-35(31,32)28-19(3)16-18(2)17-20(28)4/h6-17,29H,5H2,1-4H3
InChIKeyAWFSADARORFPRS-UHFFFAOYSA-N
XLogP6.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzenesulfonamido)phenyl] propanoate
CID 68830136
1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea
CID 170548860
N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide
CID 5241230
methyl 2-(4-methoxyphenyl)-3-[2-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxypropanoate
CID 141440164
N-(3-ethoxypropyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 17311471
cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 16578360
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 7744895
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 4152728
(2,3-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239606
2-[[2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378591
4-methyl-N-(3-methylbutan-2-yl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 43016594
N-(2-ethoxyphenyl)-2,4-dimethylbenzenesulfonamide
CID 7742393

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate?
The IUPAC name of [2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate (CID 135315524) is [2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate.
What is the SMILES notation for [2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate?
The canonical SMILES for [2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate is CCC(=O)Oc1ccccc1Oc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc12.
What is the InChIKey of [2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate?
The InChIKey is AWFSADARORFPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S/c1-5-27(30)34-26-13-9-8-12-25(26)33-24-15-14-23(21-10-6-7-11-22(21)24)29-35(31,32)28-19(3)16-18(2)17-20(28)4/h6-17,29H,5H2,1-4H3.
What are the key properties of [2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate?
[2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate has a molecular weight of 489.59 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate is sourced from PubChem (CID 135315524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).