methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate

C11H15BrN2O4S — CID 114378745

IUPACmethyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C11H15BrN2O4S/c1-7-9(13)4-8(12)5-10(7)19(16,17)14(2)6-11(15)18-3/h4-5H,6,13H2,1-3H3
InChIKeyXIUAJJPYBMIGGN-UHFFFAOYSA-N
MW351.22 g/mol
LogP1.13
Rot. Bonds4

About methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate

methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate (PubChem CID 114378745) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
PubChem CID114378745
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Namemethyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C11H15BrN2O4S/c1-7-9(13)4-8(12)5-10(7)19(16,17)14(2)6-11(15)18-3/h4-5H,6,13H2,1-3H3
InChIKeyXIUAJJPYBMIGGN-UHFFFAOYSA-N
XLogP1.13
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.13
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

3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide
CID 114379564
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114379371
methyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]acetate
CID 39965306
methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 79885046
4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid
CID 104654475
2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 114379201
2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetamide
CID 114378855
3-amino-5-bromo-N-(2-hydroxycyclohexyl)-N,2-dimethylbenzenesulfonamide
CID 102631263
3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 114379300
methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate
CID 61105145
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 63742310

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate (CID 114378745) is methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is XIUAJJPYBMIGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-7-9(13)4-8(12)5-10(7)19(16,17)14(2)6-11(15)18-3/h4-5H,6,13H2,1-3H3.
What are the key properties of methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate?
methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 351.22 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 114378745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).