5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C9H6Cl2FN3O2S2 — CID 145181820

IUPAC5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(Cl)c(CCl)cc1F
InChIInChI=1S/C9H6Cl2FN3O2S2/c10-3-5-1-7(12)8(2-6(5)11)19(16,17)15-9-13-4-14-18-9/h1-2,4H,3H2,(H,13,14,15)
InChIKeyGNGZUXWCUMYHGF-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.87
Rot. Bonds4

About 5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 145181820) has the molecular formula C9H6Cl2FN3O2S2 and a molecular weight of 342.20 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID145181820
Molecular FormulaC9H6Cl2FN3O2S2
Molecular Weight342.20 g/mol
Exact Mass340.93
IUPAC Name5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(Cl)c(CCl)cc1F
InChIInChI=1S/C9H6Cl2FN3O2S2/c10-3-5-1-7(12)8(2-6(5)11)19(16,17)15-9-13-4-14-18-9/h1-2,4H,3H2,(H,13,14,15)
InChIKeyGNGZUXWCUMYHGF-UHFFFAOYSA-N
XLogP2.87
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 145181820) is 5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(Cl)c(CCl)cc1F.
What is the InChIKey of 5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is GNGZUXWCUMYHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2FN3O2S2/c10-3-5-1-7(12)8(2-6(5)11)19(16,17)15-9-13-4-14-18-9/h1-2,4H,3H2,(H,13,14,15).
What are the key properties of 5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 342.20 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145181820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).