[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate

C21H27NO6S — CID 88796784

IUPAC[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C(CNC(C)(C)C)OS(C)(=O)=O)cc2O)c1
InChIInChI=1S/C21H27NO6S/c1-14-7-6-8-16(11-14)20(24)27-18-10-9-15(12-17(18)23)19(28-29(5,25)26)13-22-21(2,3)4/h6-12,19,22-23H,13H2,1-5H3
InChIKeyOAFIQBSCQXYLJB-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.33
Rot. Bonds7

About [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate

[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate (PubChem CID 88796784) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate
PubChem CID88796784
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C(CNC(C)(C)C)OS(C)(=O)=O)cc2O)c1
InChIInChI=1S/C21H27NO6S/c1-14-7-6-8-16(11-14)20(24)27-18-10-9-15(12-17(18)23)19(28-29(5,25)26)13-22-21(2,3)4/h6-12,19,22-23H,13H2,1-5H3
InChIKeyOAFIQBSCQXYLJB-UHFFFAOYSA-N
XLogP3.33
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[3,4-bis(3-methylphenoxy)phenyl]-2-(tert-butylamino)ethyl] methanesulfonate
CID 54383627
[2-benzoyloxy-4-[4-(tert-butylamino)-1-methylsulfonyloxybutyl]phenyl] benzoate
CID 54024645
[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
CID 88754227
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate
CID 88754474
[2-hydroxy-4-[1-methylsulfonyloxy-2-(propan-2-ylamino)ethyl]phenyl] octadecanoate
CID 20535348
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
[2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride
CID 70552828
2-methyl-N-[2-(3-methylbutoxy)-2-(3-methylphenyl)ethyl]propan-2-amine
CID 63473544
[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 45054712
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
CID 88753442
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate
CID 54402014

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate (CID 88796784) is [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(C(CNC(C)(C)C)OS(C)(=O)=O)cc2O)c1.
What is the InChIKey of [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate?
The InChIKey is OAFIQBSCQXYLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-14-7-6-8-16(11-14)20(24)27-18-10-9-15(12-17(18)23)19(28-29(5,25)26)13-22-21(2,3)4/h6-12,19,22-23H,13H2,1-5H3.
What are the key properties of [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate?
[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate has a molecular weight of 421.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 88796784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).