3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide

C7H9BrClNO2S2 — CID 63396569

IUPAC3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide
SMILESCN(CCCl)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C7H9BrClNO2S2/c1-10(4-3-9)14(11,12)7-6(8)2-5-13-7/h2,5H,3-4H2,1H3
InChIKeyZZRKANINTMGSJR-UHFFFAOYSA-N
MW318.65 g/mol
LogP2.37
Rot. Bonds4

About 3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide

3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide (PubChem CID 63396569) has the molecular formula C7H9BrClNO2S2 and a molecular weight of 318.65 g/mol. Its IUPAC name is 3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide
PubChem CID63396569
Molecular FormulaC7H9BrClNO2S2
Molecular Weight318.65 g/mol
Exact Mass316.89
IUPAC Name3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide
SMILESCN(CCCl)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C7H9BrClNO2S2/c1-10(4-3-9)14(11,12)7-6(8)2-5-13-7/h2,5H,3-4H2,1H3
InChIKeyZZRKANINTMGSJR-UHFFFAOYSA-N
XLogP2.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 52.37
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 3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide (CID 63396569) is 3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide is CN(CCCl)S(=O)(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide?
The InChIKey is ZZRKANINTMGSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrClNO2S2/c1-10(4-3-9)14(11,12)7-6(8)2-5-13-7/h2,5H,3-4H2,1H3.
What are the key properties of 3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide?
3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide has a molecular weight of 318.65 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-chloroethyl)-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 63396569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).