2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate

C13H18BrNO4S — CID 106728669

IUPAC2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate
SMILESCC(C)(C)S(=O)(=O)CCOC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H18BrNO4S/c1-13(2,3)20(17,18)7-6-19-12(16)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7,15H2,1-3H3
InChIKeyMPGDYQNYLIHHBM-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.40
Rot. Bonds4

About 2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate

2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate (PubChem CID 106728669) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate.

Molecular Properties

Compound Name2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate
PubChem CID106728669
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate
SMILESCC(C)(C)S(=O)(=O)CCOC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H18BrNO4S/c1-13(2,3)20(17,18)7-6-19-12(16)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7,15H2,1-3H3
InChIKeyMPGDYQNYLIHHBM-UHFFFAOYSA-N
XLogP2.40
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfonylethyl 3-amino-4-bromobenzoate
CID 61321188
2-tert-butylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728822
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
2-[(2-methylpropan-2-yl)oxy]ethyl 3-amino-4-bromobenzoate
CID 112706468
2-tert-butylsulfonylethyl 2-amino-5-fluorobenzoate
CID 106728776
2-tert-butylsulfonylethyl 3-aminothiophene-2-carboxylate
CID 106728783
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
CID 66225554
2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate
CID 20514786
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate?
The IUPAC name of 2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate (CID 106728669) is 2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate.
What is the SMILES notation for 2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate?
The canonical SMILES for 2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate is CC(C)(C)S(=O)(=O)CCOC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate?
The InChIKey is MPGDYQNYLIHHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-13(2,3)20(17,18)7-6-19-12(16)9-4-5-10(14)11(15)8-9/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of 2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate?
2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate has a molecular weight of 364.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonylethyl 3-amino-4-bromobenzoate is sourced from PubChem (CID 106728669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).