ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate

C11H14BrNO4S — CID 107640763

IUPACethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1cccc(Br)c1C
InChIInChI=1S/C11H14BrNO4S/c1-3-17-11(14)7-18(15,16)13-10-6-4-5-9(12)8(10)2/h4-6,13H,3,7H2,1-2H3
InChIKeyAUHCSZJQFWBZLX-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.06
Rot. Bonds5

About ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate

ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate (PubChem CID 107640763) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate
PubChem CID107640763
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Nameethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1cccc(Br)c1C
InChIInChI=1S/C11H14BrNO4S/c1-3-17-11(14)7-18(15,16)13-10-6-4-5-9(12)8(10)2/h4-6,13H,3,7H2,1-2H3
InChIKeyAUHCSZJQFWBZLX-UHFFFAOYSA-N
XLogP2.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3-amino-2-methylphenyl)sulfamoyl]acetate
CID 54952571
ethyl 2-[(2-hydroxyphenyl)sulfamoyl]acetate
CID 54952211
ethyl N-[(3-bromo-2-methylphenyl)sulfamoyl]carbamate
CID 107640756
ethyl 2-[(2-bromo-4-chlorophenyl)sulfamoyl]acetate
CID 81274474
ethyl 2-[[2-(1-hydroxyethyl)phenyl]sulfamoyl]acetate
CID 61457351
ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
CID 79767666
ethyl 3-(3-bromo-2-methylanilino)butanoate
CID 107633896
ethyl 2-[(4-amino-2,6-dibromophenyl)sulfamoyl]acetate
CID 61457058
ethyl 2-[(4-amino-3-bromophenyl)sulfamoyl]acetate
CID 82861891
3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid
CID 107272611
ethyl 2-[(3-bromo-4-fluorophenyl)sulfamoyl]acetate
CID 113452283
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61457466

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate?
The IUPAC name of ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate (CID 107640763) is ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1cccc(Br)c1C.
What is the InChIKey of ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate?
The InChIKey is AUHCSZJQFWBZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-3-17-11(14)7-18(15,16)13-10-6-4-5-9(12)8(10)2/h4-6,13H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate?
ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate has a molecular weight of 336.21 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate is sourced from PubChem (CID 107640763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).