methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate

C11H14BrNO4S — CID 61416453

IUPACmethyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C11H14BrNO4S/c1-13(18(15,16)8-11(14)17-2)7-9-4-3-5-10(12)6-9/h3-6H,7-8H2,1-2H3
InChIKeyNGOGNJZLQQIILS-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.38
Rot. Bonds5

About methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate

methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate (PubChem CID 61416453) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate
PubChem CID61416453
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Namemethyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C11H14BrNO4S/c1-13(18(15,16)8-11(14)17-2)7-9-4-3-5-10(12)6-9/h3-6H,7-8H2,1-2H3
InChIKeyNGOGNJZLQQIILS-UHFFFAOYSA-N
XLogP1.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate?
The IUPAC name of methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate (CID 61416453) is methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate.
What is the SMILES notation for methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate?
The canonical SMILES for methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate is COC(=O)CS(=O)(=O)N(C)Cc1cccc(Br)c1.
What is the InChIKey of methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate?
The InChIKey is NGOGNJZLQQIILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-13(18(15,16)8-11(14)17-2)7-9-4-3-5-10(12)6-9/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate?
methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate has a molecular weight of 336.21 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromophenyl)methyl-methylsulfamoyl]acetate is sourced from PubChem (CID 61416453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).