4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide

C15H10BrClFN3O2S2 — CID 22027901

IUPAC4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)Nc1nc(-c2c(F)cccc2Cl)ns1
InChIInChI=1S/C15H10BrClFN3O2S2/c1-8-7-9(16)5-6-12(8)25(22,23)21-15-19-14(20-24-15)13-10(17)3-2-4-11(13)18/h2-7H,1H3,(H,19,20,21)
InChIKeyHVZSVDWOQCSUDD-UHFFFAOYSA-N
MW462.75 g/mol
LogP4.87
Rot. Bonds4

About 4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide

4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (PubChem CID 22027901) has the molecular formula C15H10BrClFN3O2S2 and a molecular weight of 462.75 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
PubChem CID22027901
Molecular FormulaC15H10BrClFN3O2S2
Molecular Weight462.75 g/mol
Exact Mass460.91
IUPAC Name4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)Nc1nc(-c2c(F)cccc2Cl)ns1
InChIInChI=1S/C15H10BrClFN3O2S2/c1-8-7-9(16)5-6-12(8)25(22,23)21-15-19-14(20-24-15)13-10(17)3-2-4-11(13)18/h2-7H,1H3,(H,19,20,21)
InChIKeyHVZSVDWOQCSUDD-UHFFFAOYSA-N
XLogP4.87
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.75
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide (CID 22027901) is 4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is Cc1cc(Br)ccc1S(=O)(=O)Nc1nc(-c2c(F)cccc2Cl)ns1.
What is the InChIKey of 4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
The InChIKey is HVZSVDWOQCSUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFN3O2S2/c1-8-7-9(16)5-6-12(8)25(22,23)21-15-19-14(20-24-15)13-10(17)3-2-4-11(13)18/h2-7H,1H3,(H,19,20,21).
What are the key properties of 4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide?
4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide has a molecular weight of 462.75 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-chloro-6-fluorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 22027901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).