methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate

C11H14BrNO4S — CID 61061576

IUPACmethyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C11H14BrNO4S/c1-8-3-4-9(12)7-10(8)13-18(15,16)6-5-11(14)17-2/h3-4,7,13H,5-6H2,1-2H3
InChIKeyPWFWKRQTIMDAIJ-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.06
Rot. Bonds5

About methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate

methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate (PubChem CID 61061576) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate
PubChem CID61061576
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Namemethyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C11H14BrNO4S/c1-8-3-4-9(12)7-10(8)13-18(15,16)6-5-11(14)17-2/h3-4,7,13H,5-6H2,1-2H3
InChIKeyPWFWKRQTIMDAIJ-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

N-(5-bromo-2-methylphenyl)-3-methoxypropane-1-sulfonamide
CID 55171348
methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 103144701
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]propanoate
CID 60675493
methyl 3-[(2-bromophenyl)sulfamoyl]propanoate
CID 60675405
N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54971985
methyl 2-(5-bromo-2-methylanilino)acetate
CID 43806066
methyl 3-[(4-fluoro-2-hydroxyphenyl)sulfamoyl]propanoate
CID 63675600
2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide
CID 43712537
methyl 3-[(2-aminophenyl)sulfamoyl]propanoate
CID 54952280
4-bromo-1-methyl-2-(sulfamoylamino)benzene
CID 112573557
3-[(5-bromo-2-fluorophenyl)sulfamoyl]propanoic acid
CID 43555611
methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate
CID 61457341

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate?
The IUPAC name of methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate (CID 61061576) is methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)Nc1cc(Br)ccc1C.
What is the InChIKey of methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate?
The InChIKey is PWFWKRQTIMDAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-8-3-4-9(12)7-10(8)13-18(15,16)6-5-11(14)17-2/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate?
methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate 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 methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate is sourced from PubChem (CID 61061576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).