5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide

C9H12BrCl2NO2S2 — CID 80578653

IUPAC5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide
SMILESCCCN(CCCl)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C9H12BrCl2NO2S2/c1-2-4-13(5-3-11)17(14,15)8-6-7(12)9(10)16-8/h6H,2-5H2,1H3
InChIKeyMWJRCFWUILWCDV-UHFFFAOYSA-N
MW381.14 g/mol
LogP3.80
Rot. Bonds6

About 5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide

5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide (PubChem CID 80578653) has the molecular formula C9H12BrCl2NO2S2 and a molecular weight of 381.14 g/mol. Its IUPAC name is 5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide
PubChem CID80578653
Molecular FormulaC9H12BrCl2NO2S2
Molecular Weight381.14 g/mol
Exact Mass378.89
IUPAC Name5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide
SMILESCCCN(CCCl)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C9H12BrCl2NO2S2/c1-2-4-13(5-3-11)17(14,15)8-6-7(12)9(10)16-8/h6H,2-5H2,1H3
InChIKeyMWJRCFWUILWCDV-UHFFFAOYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.14
LogP ≤ 53.80
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 5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide (CID 80578653) is 5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide is CCCN(CCCl)S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide?
The InChIKey is MWJRCFWUILWCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrCl2NO2S2/c1-2-4-13(5-3-11)17(14,15)8-6-7(12)9(10)16-8/h6H,2-5H2,1H3.
What are the key properties of 5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide?
5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide has a molecular weight of 381.14 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide is sourced from PubChem (CID 80578653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).