methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate

C12H16BrNO4S — CID 61457372

IUPACmethyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1ccccc1Br
InChIInChI=1S/C12H16BrNO4S/c1-18-12(15)7-4-8-19(16,17)14-9-10-5-2-3-6-11(10)13/h2-3,5-6,14H,4,7-9H2,1H3
InChIKeyJUYVICGORXASSH-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.82
Rot. Bonds7

About methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate

methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate (PubChem CID 61457372) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate
PubChem CID61457372
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Namemethyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCc1ccccc1Br
InChIInChI=1S/C12H16BrNO4S/c1-18-12(15)7-4-8-19(16,17)14-9-10-5-2-3-6-11(10)13/h2-3,5-6,14H,4,7-9H2,1H3
InChIKeyJUYVICGORXASSH-UHFFFAOYSA-N
XLogP1.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-bromophenyl)methylsulfamoyl]acetate
CID 61414007
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
methyl 4-[(4-methyl-3-pyridinyl)methylsulfamoyl]butanoate
CID 114954662
methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate
CID 63311717
N-[(2-bromophenyl)methyl]-2-(ethylamino)ethanesulfonamide
CID 54972142
methyl 4-(1H-benzimidazol-2-ylmethylsulfamoyl)butanoate
CID 78991617
methyl 4-(1,2-oxazol-3-ylmethylsulfamoyl)butanoate
CID 79477880
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
methyl 3-[(2-bromophenyl)sulfamoyl]propanoate
CID 60675405
methyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate
CID 61460202
methyl 2-[(2-bromophenyl)methylsulfonyl]acetate
CID 15626801
methyl 4-(2-pyridin-2-ylethylsulfamoyl)butanoate
CID 61460319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate (CID 61457372) is methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NCc1ccccc1Br.
What is the InChIKey of methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate?
The InChIKey is JUYVICGORXASSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-18-12(15)7-4-8-19(16,17)14-9-10-5-2-3-6-11(10)13/h2-3,5-6,14H,4,7-9H2,1H3.
What are the key properties of methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate?
methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate has a molecular weight of 350.23 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate is sourced from PubChem (CID 61457372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).