6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid

C21H25NO5S — CID 87879372

IUPAC6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c1-c1cc(C(CNC(C)(C)C)OS(C)(=O)=O)ccc1-2
InChIInChI=1S/C21H25NO5S/c1-12-6-8-15(20(23)24)19-14-9-7-13(10-16(14)18(12)19)17(27-28(5,25)26)11-22-21(2,3)4/h6-10,17,22H,11H2,1-5H3,(H,23,24)
InChIKeyDXXKGSHGLPVNAB-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.75
Rot. Bonds6

About 6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid

6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid (PubChem CID 87879372) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid
PubChem CID87879372
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c1-c1cc(C(CNC(C)(C)C)OS(C)(=O)=O)ccc1-2
InChIInChI=1S/C21H25NO5S/c1-12-6-8-15(20(23)24)19-14-9-7-13(10-16(14)18(12)19)17(27-28(5,25)26)11-22-21(2,3)4/h6-10,17,22H,11H2,1-5H3,(H,23,24)
InChIKeyDXXKGSHGLPVNAB-UHFFFAOYSA-N
XLogP3.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid?
The IUPAC name of 6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid (CID 87879372) is 6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid?
The canonical SMILES for 6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid is Cc1ccc(C(=O)O)c2c1-c1cc(C(CNC(C)(C)C)OS(C)(=O)=O)ccc1-2.
What is the InChIKey of 6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid?
The InChIKey is DXXKGSHGLPVNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-12-6-8-15(20(23)24)19-14-9-7-13(10-16(14)18(12)19)17(27-28(5,25)26)11-22-21(2,3)4/h6-10,17,22H,11H2,1-5H3,(H,23,24).
What are the key properties of 6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid?
6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-4-methylbiphenylene-1-carboxylic acid is sourced from PubChem (CID 87879372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).