tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate

C13H18BrNO4S — CID 114382146

IUPACtert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccc(Br)cc1N
InChIInChI=1S/C13H18BrNO4S/c1-13(2,3)19-12(16)8-20(17,18)7-9-4-5-10(14)6-11(9)15/h4-6H,7-8,15H2,1-3H3
InChIKeyNIRMRZASTNPVOW-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.29
Rot. Bonds4

About tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate

tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate (PubChem CID 114382146) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate
PubChem CID114382146
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Nametert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccc(Br)cc1N
InChIInChI=1S/C13H18BrNO4S/c1-13(2,3)19-12(16)8-20(17,18)7-9-4-5-10(14)6-11(9)15/h4-6H,7-8,15H2,1-3H3
InChIKeyNIRMRZASTNPVOW-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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

tert-butyl 2-[(2-amino-4-fluorophenyl)methylsulfonyl]acetate
CID 116687271
tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate
CID 107350210
tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate
CID 102670663
5-bromo-2-(methylsulfonylmethyl)aniline
CID 58656521
tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid
CID 116686614
tert-butyl 2-amino-4-bromo-6-hydroxybenzoate
CID 167717937
tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
CID 134413630
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
5-bromo-2-(2-methylbutan-2-yloxymethyl)aniline
CID 114380790
tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
CID 103694246
methyl 2-[(2-amino-4-bromophenyl)methylsulfanyl]acetate
CID 114381769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate (CID 114382146) is tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate is CC(C)(C)OC(=O)CS(=O)(=O)Cc1ccc(Br)cc1N.
What is the InChIKey of tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate?
The InChIKey is NIRMRZASTNPVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-13(2,3)19-12(16)8-20(17,18)7-9-4-5-10(14)6-11(9)15/h4-6H,7-8,15H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate?
tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate has a molecular weight of 364.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate is sourced from PubChem (CID 114382146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).