tert-butyl 2-amino-4-sulfamoylbenzoate

C11H16N2O4S — CID 66935050

IUPACtert-butyl 2-amino-4-sulfamoylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C11H16N2O4S/c1-11(2,3)17-10(14)8-5-4-7(6-9(8)12)18(13,15)16/h4-6H,12H2,1-3H3,(H2,13,15,16)
InChIKeyMYSYCNWLXDAVCE-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.87
Rot. Bonds2

About tert-butyl 2-amino-4-sulfamoylbenzoate

tert-butyl 2-amino-4-sulfamoylbenzoate (PubChem CID 66935050) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is tert-butyl 2-amino-4-sulfamoylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-sulfamoylbenzoate
PubChem CID66935050
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Nametert-butyl 2-amino-4-sulfamoylbenzoate
SMILESCC(C)(C)OC(=O)c1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C11H16N2O4S/c1-11(2,3)17-10(14)8-5-4-7(6-9(8)12)18(13,15)16/h4-6H,12H2,1-3H3,(H2,13,15,16)
InChIKeyMYSYCNWLXDAVCE-UHFFFAOYSA-N
XLogP0.87
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.87
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-fluoro-5-sulfamoylbenzoate
CID 65380016
tert-butyl 5-methyl-2-sulfamoylbenzoate
CID 141088052
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877
tert-butyl N-[(E)-4-(2-amino-4-sulfamoylanilino)but-2-enyl]carbamate
CID 176857876
tert-butyl 2-amino-5-hydroxybenzoate
CID 61405747
ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate
CID 100990281
ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate
CID 138570997
tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
CID 68958545
2-amino-4-sulfamoylbenzenesulfonic acid
CID 152765505
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446
CID 173425218
CID 173425218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-sulfamoylbenzoate?
The IUPAC name of tert-butyl 2-amino-4-sulfamoylbenzoate (CID 66935050) is tert-butyl 2-amino-4-sulfamoylbenzoate.
What is the SMILES notation for tert-butyl 2-amino-4-sulfamoylbenzoate?
The canonical SMILES for tert-butyl 2-amino-4-sulfamoylbenzoate is CC(C)(C)OC(=O)c1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of tert-butyl 2-amino-4-sulfamoylbenzoate?
The InChIKey is MYSYCNWLXDAVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-11(2,3)17-10(14)8-5-4-7(6-9(8)12)18(13,15)16/h4-6H,12H2,1-3H3,(H2,13,15,16).
What are the key properties of tert-butyl 2-amino-4-sulfamoylbenzoate?
tert-butyl 2-amino-4-sulfamoylbenzoate has a molecular weight of 272.33 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-sulfamoylbenzoate is sourced from PubChem (CID 66935050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).