methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate

C12H17BrN2O4S — CID 61457360

IUPACmethyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1c(C)cc(Br)cc1N
InChIInChI=1S/C12H17BrN2O4S/c1-8-6-9(13)7-10(14)12(8)15-20(17,18)5-3-4-11(16)19-2/h6-7,15H,3-5,14H2,1-2H3
InChIKeyDRZSJPPJPCKGJH-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.03
Rot. Bonds6

About methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate

methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate (PubChem CID 61457360) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate
PubChem CID61457360
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Namemethyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1c(C)cc(Br)cc1N
InChIInChI=1S/C12H17BrN2O4S/c1-8-6-9(13)7-10(14)12(8)15-20(17,18)5-3-4-11(16)19-2/h6-7,15H,3-5,14H2,1-2H3
InChIKeyDRZSJPPJPCKGJH-UHFFFAOYSA-N
XLogP2.03
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate
CID 61460321
ethyl 2-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]acetate
CID 61456633
methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate
CID 61457341
methyl 4-[(5-bromo-4-methyl-2-pyridinyl)sulfamoyl]butanoate
CID 79734705
methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 103144701
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate
CID 61460295
3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid
CID 63111808
methyl 3-[(5-amino-4-methyl-2-pyridinyl)sulfamoyl]propanoate
CID 54952595
methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate
CID 146011138
methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate
CID 61061576

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate (CID 61457360) is methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1c(C)cc(Br)cc1N.
What is the InChIKey of methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate?
The InChIKey is DRZSJPPJPCKGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-8-6-9(13)7-10(14)12(8)15-20(17,18)5-3-4-11(16)19-2/h6-7,15H,3-5,14H2,1-2H3.
What are the key properties of methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate?
methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate has a molecular weight of 365.25 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 61457360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).