5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid

C10H12BrNO6S3 — CID 81042695

IUPAC5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2CCCS2(=O)=O)c(Br)s1
InChIInChI=1S/C10H12BrNO6S3/c11-9-8(4-7(19-9)10(13)14)21(17,18)12-5-6-2-1-3-20(6,15)16/h4,6,12H,1-3,5H2,(H,13,14)
InChIKeySVQLACMURMYWGN-UHFFFAOYSA-N
MW418.31 g/mol
LogP1.06
Rot. Bonds5

About 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid

5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid (PubChem CID 81042695) has the molecular formula C10H12BrNO6S3 and a molecular weight of 418.31 g/mol. Its IUPAC name is 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
PubChem CID81042695
Molecular FormulaC10H12BrNO6S3
Molecular Weight418.31 g/mol
Exact Mass416.90
IUPAC Name5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2CCCS2(=O)=O)c(Br)s1
InChIInChI=1S/C10H12BrNO6S3/c11-9-8(4-7(19-9)10(13)14)21(17,18)12-5-6-2-1-3-20(6,15)16/h4,6,12H,1-3,5H2,(H,13,14)
InChIKeySVQLACMURMYWGN-UHFFFAOYSA-N
XLogP1.06
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-4-[(3-hydroxycyclohexyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106120610
4-(2-bicyclo[2.2.1]heptanylmethylsulfamoyl)-5-bromothiophene-2-carboxylic acid
CID 63683280
5-bromo-4-(2-cyclohexylethylsulfamoyl)thiophene-2-carboxylic acid
CID 60921143
4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81039629
2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide
CID 97321593
5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide
CID 81039604
4-(2-aminoethylsulfamoyl)-5-bromothiophene-2-carboxylic acid
CID 61403030
5-bromo-4-(propylsulfamoyl)thiophene-2-carboxylic acid
CID 43173191
5-bromo-4-[(2-methylcyclohexyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43362494
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide
CID 81041483
5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid
CID 81039815
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 102836632

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid (CID 81042695) is 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCC2CCCS2(=O)=O)c(Br)s1.
What is the InChIKey of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is SVQLACMURMYWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO6S3/c11-9-8(4-7(19-9)10(13)14)21(17,18)12-5-6-2-1-3-20(6,15)16/h4,6,12H,1-3,5H2,(H,13,14).
What are the key properties of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid?
5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 418.31 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 81042695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).