N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide

C13H22BrNO2S2 — CID 80675259

IUPACN-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)N(CCBr)C(CC)CC)s1
InChIInChI=1S/C13H22BrNO2S2/c1-4-11(5-2)15(10-9-14)19(16,17)13-8-7-12(6-3)18-13/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyNEOGCUTUIFKPIX-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.88
Rot. Bonds8

About N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide

N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide (PubChem CID 80675259) has the molecular formula C13H22BrNO2S2 and a molecular weight of 368.36 g/mol. Its IUPAC name is N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide
PubChem CID80675259
Molecular FormulaC13H22BrNO2S2
Molecular Weight368.36 g/mol
Exact Mass367.03
IUPAC NameN-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)N(CCBr)C(CC)CC)s1
InChIInChI=1S/C13H22BrNO2S2/c1-4-11(5-2)15(10-9-14)19(16,17)13-8-7-12(6-3)18-13/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyNEOGCUTUIFKPIX-UHFFFAOYSA-N
XLogP3.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-N-(3-hydroxypropyl)-N-propan-2-ylthiophene-2-sulfonamide
CID 54947843
5-ethyl-N,N-bis(2-methylpropyl)thiophene-2-sulfonamide
CID 60530858
5-ethylthiophene-2-sulfonyl bromide
CID 119092797
5-cyano-N-(2-hydroxyethyl)-N-pentan-3-ylthiophene-2-sulfonamide
CID 106267815
N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide
CID 80675253
N-(2-bromoethyl)-3-chloro-N-pentan-3-ylbenzenesulfonamide
CID 80674481
2-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]propanoic acid
CID 62637176
N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide
CID 141094622
N-(2-bromoethyl)-3,5-dimethyl-N-pentan-3-yl-1,2-oxazole-4-sulfonamide
CID 80673823
5-ethyl-N-(5-hydroxypentyl)-N-methylthiophene-2-sulfonamide
CID 107202942
N-(3-bromopropyl)-5-ethylthiophene-2-sulfonamide
CID 61454391
5-(hydroxymethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112666962

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide (CID 80675259) is N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide is CCc1ccc(S(=O)(=O)N(CCBr)C(CC)CC)s1.
What is the InChIKey of N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide?
The InChIKey is NEOGCUTUIFKPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2S2/c1-4-11(5-2)15(10-9-14)19(16,17)13-8-7-12(6-3)18-13/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide?
N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide has a molecular weight of 368.36 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-5-ethyl-N-pentan-3-ylthiophene-2-sulfonamide is sourced from PubChem (CID 80675259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).