4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide

C10H15Br2NO4S2 — CID 3669752

IUPAC4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide
SMILESCCOC(CNS(=O)(=O)c1cc(Br)c(Br)s1)OCC
InChIInChI=1S/C10H15Br2NO4S2/c1-3-16-8(17-4-2)6-13-19(14,15)9-5-7(11)10(12)18-9/h5,8,13H,3-4,6H2,1-2H3
InChIKeyLIBCVIZVCXIALB-UHFFFAOYSA-N
MW437.18 g/mol
LogP2.95
Rot. Bonds8

About 4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide

4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide (PubChem CID 3669752) has the molecular formula C10H15Br2NO4S2 and a molecular weight of 437.18 g/mol. Its IUPAC name is 4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide
PubChem CID3669752
Molecular FormulaC10H15Br2NO4S2
Molecular Weight437.18 g/mol
Exact Mass434.88
IUPAC Name4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide
SMILESCCOC(CNS(=O)(=O)c1cc(Br)c(Br)s1)OCC
InChIInChI=1S/C10H15Br2NO4S2/c1-3-16-8(17-4-2)6-13-19(14,15)9-5-7(11)10(12)18-9/h5,8,13H,3-4,6H2,1-2H3
InChIKeyLIBCVIZVCXIALB-UHFFFAOYSA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide?
The IUPAC name of 4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide (CID 3669752) is 4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide is CCOC(CNS(=O)(=O)c1cc(Br)c(Br)s1)OCC.
What is the InChIKey of 4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide?
The InChIKey is LIBCVIZVCXIALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Br2NO4S2/c1-3-16-8(17-4-2)6-13-19(14,15)9-5-7(11)10(12)18-9/h5,8,13H,3-4,6H2,1-2H3.
What are the key properties of 4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide?
4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide has a molecular weight of 437.18 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(2,2-diethoxyethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 3669752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).