5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide

C6H4BrNO3S2 — CID 114770583

IUPAC5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide
SMILESCc1sc(Br)cc1S(=O)(=O)N=C=O
InChIInChI=1S/C6H4BrNO3S2/c1-4-5(2-6(7)12-4)13(10,11)8-3-9/h2H,1H3
InChIKeyRKWDKIHACCXIIS-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.84
Rot. Bonds2

About 5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide

5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide (PubChem CID 114770583) has the molecular formula C6H4BrNO3S2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide
PubChem CID114770583
Molecular FormulaC6H4BrNO3S2
Molecular Weight282.14 g/mol
Exact Mass280.88
IUPAC Name5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide
SMILESCc1sc(Br)cc1S(=O)(=O)N=C=O
InChIInChI=1S/C6H4BrNO3S2/c1-4-5(2-6(7)12-4)13(10,11)8-3-9/h2H,1H3
InChIKeyRKWDKIHACCXIIS-UHFFFAOYSA-N
XLogP1.84
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide?
The IUPAC name of 5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide (CID 114770583) is 5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide.
What is the SMILES notation for 5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide?
The canonical SMILES for 5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide is Cc1sc(Br)cc1S(=O)(=O)N=C=O.
What is the InChIKey of 5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide?
The InChIKey is RKWDKIHACCXIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO3S2/c1-4-5(2-6(7)12-4)13(10,11)8-3-9/h2H,1H3.
What are the key properties of 5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide?
5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide has a molecular weight of 282.14 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-(oxomethylidene)thiophene-3-sulfonamide is sourced from PubChem (CID 114770583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).