methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate

C10H13BrN2O4S — CID 65202048

IUPACmethyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C10H13BrN2O4S/c1-13(6-10(14)17-2)18(15,16)9-5-7(12)3-4-8(9)11/h3-5H,6,12H2,1-2H3
InChIKeyCXIGPJBRKOFEDH-UHFFFAOYSA-N
MW337.20 g/mol
LogP0.82
Rot. Bonds4

About methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate

methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate (PubChem CID 65202048) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
PubChem CID65202048
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Namemethyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C10H13BrN2O4S/c1-13(6-10(14)17-2)18(15,16)9-5-7(12)3-4-8(9)11/h3-5H,6,12H2,1-2H3
InChIKeyCXIGPJBRKOFEDH-UHFFFAOYSA-N
XLogP0.82
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 50.82
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-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
CID 65207012
5-amino-2-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 65207033
methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114378745
methyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]acetate
CID 39965306
5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81052656
methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate
CID 54997716
methyl 2-[(5-amino-2-bromobenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62956423
5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 65206520
methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate
CID 102931370
methyl 2-[(3-amino-4-ethylphenyl)sulfonyl-methylamino]acetate
CID 43258543
3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901
4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid
CID 104654475

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate (CID 65202048) is methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1cc(N)ccc1Br.
What is the InChIKey of methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate?
The InChIKey is CXIGPJBRKOFEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-13(6-10(14)17-2)18(15,16)9-5-7(12)3-4-8(9)11/h3-5H,6,12H2,1-2H3.
What are the key properties of methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate?
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate has a molecular weight of 337.20 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 65202048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).