5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide

C13H13Br2NO2S2 — CID 114296879

IUPAC5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NC(CBr)c2ccccc2)sc1Br
InChIInChI=1S/C13H13Br2NO2S2/c1-9-7-12(19-13(9)15)20(17,18)16-11(8-14)10-5-3-2-4-6-10/h2-7,11,16H,8H2,1H3
InChIKeyJOAPOLJHPMBINW-UHFFFAOYSA-N
MW439.19 g/mol
LogP4.23
Rot. Bonds5

About 5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide

5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide (PubChem CID 114296879) has the molecular formula C13H13Br2NO2S2 and a molecular weight of 439.19 g/mol. Its IUPAC name is 5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide
PubChem CID114296879
Molecular FormulaC13H13Br2NO2S2
Molecular Weight439.19 g/mol
Exact Mass436.88
IUPAC Name5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NC(CBr)c2ccccc2)sc1Br
InChIInChI=1S/C13H13Br2NO2S2/c1-9-7-12(19-13(9)15)20(17,18)16-11(8-14)10-5-3-2-4-6-10/h2-7,11,16H,8H2,1H3
InChIKeyJOAPOLJHPMBINW-UHFFFAOYSA-N
XLogP4.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.19
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide
CID 103100783
5-bromo-N-[cyclopropyl(phenyl)methyl]-4-methylthiophene-2-sulfonamide
CID 79998796
N-(3-amino-3-phenylpropyl)-5-bromo-4-methylthiophene-2-sulfonamide
CID 80505327
5-bromo-N-(1-bromo-4-methylpentan-2-yl)-4-methylthiophene-2-sulfonamide
CID 113271709
5-bromo-4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-sulfonamide
CID 103825674
5-bromo-N-(4-bromobutan-2-yl)-4-methylthiophene-2-sulfonamide
CID 83180558
5-bromo-N-(dicyclopropylmethyl)-4-methylthiophene-2-sulfonamide
CID 79934766
5-bromo-N-(1-hydroxypropan-2-yl)-4-methylthiophene-2-sulfonamide
CID 79988466
(2S)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 79987764
5-bromo-4-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]thiophene-2-sulfonamide
CID 79995810
5-bromo-4-methyl-N-(2-methylpentan-3-yl)thiophene-2-sulfonamide
CID 79994653
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]pentanoic acid
CID 79989177

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide (CID 114296879) is 5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)NC(CBr)c2ccccc2)sc1Br.
What is the InChIKey of 5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide?
The InChIKey is JOAPOLJHPMBINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO2S2/c1-9-7-12(19-13(9)15)20(17,18)16-11(8-14)10-5-3-2-4-6-10/h2-7,11,16H,8H2,1H3.
What are the key properties of 5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide?
5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide has a molecular weight of 439.19 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 114296879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).