N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide

C9H12BrCl2NO2S2 — CID 80670842

IUPACN-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide
SMILESCC(C)N(CCBr)S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C9H12BrCl2NO2S2/c1-6(2)13(4-3-10)17(14,15)7-5-8(11)16-9(7)12/h5-6H,3-4H2,1-2H3
InChIKeyHZPKNHUSDPQLKZ-UHFFFAOYSA-N
MW381.14 g/mol
LogP3.85
Rot. Bonds5

About N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide

N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide (PubChem CID 80670842) has the molecular formula C9H12BrCl2NO2S2 and a molecular weight of 381.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide
PubChem CID80670842
Molecular FormulaC9H12BrCl2NO2S2
Molecular Weight381.14 g/mol
Exact Mass378.89
IUPAC NameN-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide
SMILESCC(C)N(CCBr)S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C9H12BrCl2NO2S2/c1-6(2)13(4-3-10)17(14,15)7-5-8(11)16-9(7)12/h5-6H,3-4H2,1-2H3
InChIKeyHZPKNHUSDPQLKZ-UHFFFAOYSA-N
XLogP3.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.14
LogP ≤ 53.85
H-Bond Donors ≤ 50
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 N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide (CID 80670842) is N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide is CC(C)N(CCBr)S(=O)(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide?
The InChIKey is HZPKNHUSDPQLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrCl2NO2S2/c1-6(2)13(4-3-10)17(14,15)7-5-8(11)16-9(7)12/h5-6H,3-4H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide?
N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide has a molecular weight of 381.14 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,5-dichloro-N-propan-2-ylthiophene-3-sulfonamide is sourced from PubChem (CID 80670842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).