3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide

C11H17BrClNO2S2 — CID 114164898

IUPAC3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide
SMILESCCC(CC)(CCl)CNS(=O)(=O)c1sccc1Br
InChIInChI=1S/C11H17BrClNO2S2/c1-3-11(4-2,7-13)8-14-18(15,16)10-9(12)5-6-17-10/h5-6,14H,3-4,7-8H2,1-2H3
InChIKeyXZSSRVPWQDTKOD-UHFFFAOYSA-N
MW374.75 g/mol
LogP3.83
Rot. Bonds7

About 3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide

3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide (PubChem CID 114164898) has the molecular formula C11H17BrClNO2S2 and a molecular weight of 374.75 g/mol. Its IUPAC name is 3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide
PubChem CID114164898
Molecular FormulaC11H17BrClNO2S2
Molecular Weight374.75 g/mol
Exact Mass372.96
IUPAC Name3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide
SMILESCCC(CC)(CCl)CNS(=O)(=O)c1sccc1Br
InChIInChI=1S/C11H17BrClNO2S2/c1-3-11(4-2,7-13)8-14-18(15,16)10-9(12)5-6-17-10/h5-6,14H,3-4,7-8H2,1-2H3
InChIKeyXZSSRVPWQDTKOD-UHFFFAOYSA-N
XLogP3.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.83
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-amino-2-ethylbutyl)-3-bromothiophene-2-sulfonamide
CID 84591422
3-bromo-N-ethylthiophene-2-sulfonamide
CID 61072476
3-bromo-N-(2-methylbutan-2-yl)thiophene-2-sulfonamide
CID 55136740
3-bromo-N-(cyanomethyl)thiophene-2-sulfonamide
CID 61458188
4-bromo-2-chloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256254
3-bromo-N-(1-chloro-3-methylbutan-2-yl)thiophene-2-sulfonamide
CID 79268179
5-bromo-4-chloro-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide
CID 106256219
3-bromo-N-(2-methyl-2-morpholin-4-ylpropyl)thiophene-2-sulfonamide
CID 61072491
3-bromo-N-[3-(methylamino)propyl]thiophene-2-sulfonamide;hydrochloride
CID 119964647
2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene
CID 79448344
3,5-dichloro-N-[2-(chloromethyl)-2-ethylbutyl]benzenesulfonamide
CID 106256201
2-[(3-bromothiophen-2-yl)sulfonylamino]ethanethioamide
CID 61457900

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide (CID 114164898) is 3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide is CCC(CC)(CCl)CNS(=O)(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide?
The InChIKey is XZSSRVPWQDTKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrClNO2S2/c1-3-11(4-2,7-13)8-14-18(15,16)10-9(12)5-6-17-10/h5-6,14H,3-4,7-8H2,1-2H3.
What are the key properties of 3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide?
3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide has a molecular weight of 374.75 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(chloromethyl)-2-ethylbutyl]thiophene-2-sulfonamide is sourced from PubChem (CID 114164898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).