5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide

C9H13Br2NO2S2 — CID 83180558

IUPAC5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)CCBr)sc1Br
InChIInChI=1S/C9H13Br2NO2S2/c1-6-5-8(15-9(6)11)16(13,14)12-7(2)3-4-10/h5,7,12H,3-4H2,1-2H3
InChIKeyKLJKGEDQBZKWFN-UHFFFAOYSA-N
MW391.15 g/mol
LogP3.27
Rot. Bonds5

About 5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide

5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide (PubChem CID 83180558) has the molecular formula C9H13Br2NO2S2 and a molecular weight of 391.15 g/mol. Its IUPAC name is 5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide
PubChem CID83180558
Molecular FormulaC9H13Br2NO2S2
Molecular Weight391.15 g/mol
Exact Mass388.88
IUPAC Name5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)CCBr)sc1Br
InChIInChI=1S/C9H13Br2NO2S2/c1-6-5-8(15-9(6)11)16(13,14)12-7(2)3-4-10/h5,7,12H,3-4H2,1-2H3
InChIKeyKLJKGEDQBZKWFN-UHFFFAOYSA-N
XLogP3.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.15
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide (CID 83180558) is 5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)NC(C)CCBr)sc1Br.
What is the InChIKey of 5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide?
The InChIKey is KLJKGEDQBZKWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br2NO2S2/c1-6-5-8(15-9(6)11)16(13,14)12-7(2)3-4-10/h5,7,12H,3-4H2,1-2H3.
What are the key properties of 5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide?
5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide has a molecular weight of 391.15 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 83180558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).