tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate

C12H18N2O4S — CID 22456387

IUPACtert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)18-11(15)8-14-19(16,17)10-6-4-9(13)5-7-10/h4-7,14H,8,13H2,1-3H3
InChIKeyGOJKCECXKSCVAZ-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.89
Rot. Bonds4

About tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate

tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate (PubChem CID 22456387) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
PubChem CID22456387
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nametert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)18-11(15)8-14-19(16,17)10-6-4-9(13)5-7-10/h4-7,14H,8,13H2,1-3H3
InChIKeyGOJKCECXKSCVAZ-UHFFFAOYSA-N
XLogP0.89
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 22713394
tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate
CID 22456229
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
CID 20769580
2-[(4-aminophenyl)sulfonylamino]acetamide
CID 3678127
tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate
CID 72711054
tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate
CID 22456406
tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate
CID 67589903
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 70153486
tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
CID 4988429
4-amino-N-(2,2-difluoropropyl)benzenesulfonamide
CID 71579055
methyl 2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]acetate
CID 43423382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate (CID 22456387) is tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate is CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate?
The InChIKey is GOJKCECXKSCVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,3)18-11(15)8-14-19(16,17)10-6-4-9(13)5-7-10/h4-7,14H,8,13H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate?
tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate has a molecular weight of 286.35 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate is sourced from PubChem (CID 22456387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).