methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate

C11H12N2O5S — CID 79972161

IUPACmethyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C11H12N2O5S/c1-17-11(14)6-19(15,16)5-10-13-8-4-7(12)2-3-9(8)18-10/h2-4H,5-6,12H2,1H3
InChIKeyXWLVGWKVQCQSLH-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.50
Rot. Bonds4

About methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate

methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate (PubChem CID 79972161) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate
PubChem CID79972161
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Namemethyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1nc2cc(N)ccc2o1
InChIInChI=1S/C11H12N2O5S/c1-17-11(14)6-19(15,16)5-10-13-8-4-7(12)2-3-9(8)18-10/h2-4H,5-6,12H2,1H3
InChIKeyXWLVGWKVQCQSLH-UHFFFAOYSA-N
XLogP0.50
TPSA112.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetamide
CID 114231794
methyl 2-(5-amino-1,3-benzoxazol-2-yl)acetate
CID 131332887
5-[(2-methoxy-2-oxoethyl)sulfonylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293754
methyl 2-[(6-amino-1,3-benzoxazol-2-yl)methylsulfanyl]acetate
CID 79999281
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
methyl 2-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfonylacetate
CID 64674569
3-[(5-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-N-methylpropanamide
CID 106914591
2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide
CID 61368399
2-[(3,4-dimethylcyclohexyl)oxymethyl]-1,3-benzoxazol-5-amine
CID 79973320
2-[(2-methoxyphenoxy)methyl]-1,3-benzoxazol-5-amine
CID 39111936
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine
CID 79960342

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate?
The IUPAC name of methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate (CID 79972161) is methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate?
The canonical SMILES for methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate is COC(=O)CS(=O)(=O)Cc1nc2cc(N)ccc2o1.
What is the InChIKey of methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate?
The InChIKey is XWLVGWKVQCQSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-17-11(14)6-19(15,16)5-10-13-8-4-7(12)2-3-9(8)18-10/h2-4H,5-6,12H2,1H3.
What are the key properties of methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate?
methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate has a molecular weight of 284.29 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-1,3-benzoxazol-2-yl)methylsulfonyl]acetate is sourced from PubChem (CID 79972161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).