bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid

C14H16BrNO4S2 — CID 90762756

IUPACbromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCBr.Cc1cccc(S(=O)(=O)Nc2ccsc2C(=O)O)c1C
InChIInChI=1S/C13H13NO4S2.CH3Br/c1-8-4-3-5-11(9(8)2)20(17,18)14-10-6-7-19-12(10)13(15)16;1-2/h3-7,14H,1-2H3,(H,15,16);1H3
InChIKeyWYQKNSCJLIEXBG-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.88
Rot. Bonds4

About bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid

bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid (PubChem CID 90762756) has the molecular formula C14H16BrNO4S2 and a molecular weight of 406.32 g/mol. Its IUPAC name is bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Namebromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
PubChem CID90762756
Molecular FormulaC14H16BrNO4S2
Molecular Weight406.32 g/mol
Exact Mass404.97
IUPAC Namebromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCBr.Cc1cccc(S(=O)(=O)Nc2ccsc2C(=O)O)c1C
InChIInChI=1S/C13H13NO4S2.CH3Br/c1-8-4-3-5-11(9(8)2)20(17,18)14-10-6-7-19-12(10)13(15)16;1-2/h3-7,14H,1-2H3,(H,15,16);1H3
InChIKeyWYQKNSCJLIEXBG-UHFFFAOYSA-N
XLogP3.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 43443081
3-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 16771674
3-[(4-cyano-2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 106996494
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102747563
3-[(2-bromophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235689
3-[(2-methyl-3-pyridinyl)sulfamoyl]thiophene-2-carboxylic acid
CID 79042040
3-[(4-chloro-2-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235706
3-[(5-fluoro-2-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43090747
3-[(2,4,6-trimethylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235697
3-[(5-chlorothiophen-2-yl)sulfonylamino]thiophene-2-carboxylic acid
CID 43443028
3-[(4-chloro-2-methoxyphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 43443083
3-[(2-bromo-3-methylphenyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102749098

Frequently Asked Questions

What is the IUPAC name of bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The IUPAC name of bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid (CID 90762756) is bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid is CBr.Cc1cccc(S(=O)(=O)Nc2ccsc2C(=O)O)c1C.
What is the InChIKey of bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The InChIKey is WYQKNSCJLIEXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2.CH3Br/c1-8-4-3-5-11(9(8)2)20(17,18)14-10-6-7-19-12(10)13(15)16;1-2/h3-7,14H,1-2H3,(H,15,16);1H3.
What are the key properties of bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid has a molecular weight of 406.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;3-[(2,3-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 90762756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).