3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide

C10H7Cl4N3O2S2 — CID 21081322

IUPAC3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C10H7Cl4N3O2S2/c1-5-6(11)3-2-4-7(5)21(18,19)17-9-15-8(16-20-9)10(12,13)14/h2-4H,1H3,(H,15,16,17)
InChIKeyWCOMHYUPFHDJDR-UHFFFAOYSA-N
MW407.13 g/mol
LogP4.13
Rot. Bonds3

About 3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide

3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide (PubChem CID 21081322) has the molecular formula C10H7Cl4N3O2S2 and a molecular weight of 407.13 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide
PubChem CID21081322
Molecular FormulaC10H7Cl4N3O2S2
Molecular Weight407.13 g/mol
Exact Mass404.87
IUPAC Name3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C10H7Cl4N3O2S2/c1-5-6(11)3-2-4-7(5)21(18,19)17-9-15-8(16-20-9)10(12,13)14/h2-4H,1H3,(H,15,16,17)
InChIKeyWCOMHYUPFHDJDR-UHFFFAOYSA-N
XLogP4.13
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 54.13
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 3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide (CID 21081322) is 3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(Cl)(Cl)Cl)ns1.
What is the InChIKey of 3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The InChIKey is WCOMHYUPFHDJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl4N3O2S2/c1-5-6(11)3-2-4-7(5)21(18,19)17-9-15-8(16-20-9)10(12,13)14/h2-4H,1H3,(H,15,16,17).
What are the key properties of 3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide has a molecular weight of 407.13 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 21081322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).