methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate

C11H12BrCl2NO4S — CID 61460321

IUPACmethyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C11H12BrCl2NO4S/c1-19-10(16)3-2-4-20(17,18)15-11-8(13)5-7(12)6-9(11)14/h5-6,15H,2-4H2,1H3
InChIKeyMUVLFMRNWXCNOW-UHFFFAOYSA-N
MW405.10 g/mol
LogP3.45
Rot. Bonds6

About methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate

methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate (PubChem CID 61460321) has the molecular formula C11H12BrCl2NO4S and a molecular weight of 405.10 g/mol. Its IUPAC name is methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate
PubChem CID61460321
Molecular FormulaC11H12BrCl2NO4S
Molecular Weight405.10 g/mol
Exact Mass402.90
IUPAC Namemethyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C11H12BrCl2NO4S/c1-19-10(16)3-2-4-20(17,18)15-11-8(13)5-7(12)6-9(11)14/h5-6,15H,2-4H2,1H3
InChIKeyMUVLFMRNWXCNOW-UHFFFAOYSA-N
XLogP3.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.10
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate
CID 61457360
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 4-[(3-carbamoyl-4-chlorophenyl)sulfamoyl]butanoate
CID 61460334
3,5-dibromo-2-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoic acid
CID 63111808
methyl 4-[(4-carbamoyl-3-chlorophenyl)sulfamoyl]butanoate
CID 61460424
1-bromo-N-(4-bromo-2,6-dichlorophenyl)methanesulfonamide
CID 83084493
methyl 4-[(2-hydroxy-6-methoxyphenyl)sulfamoyl]butanoate
CID 114764729
methyl 4-[(5-bromo-4-methyl-2-pyridinyl)sulfamoyl]butanoate
CID 79734705
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
methyl 4-[(4-propan-2-ylphenyl)sulfamoyl]butanoate
CID 61460718
methyl 4-[(5-chloro-2-ethoxyphenyl)sulfamoyl]butanoate
CID 61460341
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate (CID 61460321) is methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate?
The InChIKey is MUVLFMRNWXCNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2NO4S/c1-19-10(16)3-2-4-20(17,18)15-11-8(13)5-7(12)6-9(11)14/h5-6,15H,2-4H2,1H3.
What are the key properties of methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate?
methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate has a molecular weight of 405.10 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-2,6-dichlorophenyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).