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

C12H12ClF3N4O4S3 — CID 22028003

IUPAC3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCNS(=O)(=O)C(F)(F)F)ns1
InChIInChI=1S/C12H12ClF3N4O4S3/c1-7-8(13)3-2-4-9(7)26(21,22)20-11-18-10(19-25-11)5-6-17-27(23,24)12(14,15)16/h2-4,17H,5-6H2,1H3,(H,18,19,20)
InChIKeyICVAHBLCRMXXIA-UHFFFAOYSA-N
MW464.90 g/mol
LogP2.28
Rot. Bonds7

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

3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (PubChem CID 22028003) has the molecular formula C12H12ClF3N4O4S3 and a molecular weight of 464.90 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
PubChem CID22028003
Molecular FormulaC12H12ClF3N4O4S3
Molecular Weight464.90 g/mol
Exact Mass463.97
IUPAC Name3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCNS(=O)(=O)C(F)(F)F)ns1
InChIInChI=1S/C12H12ClF3N4O4S3/c1-7-8(13)3-2-4-9(7)26(21,22)20-11-18-10(19-25-11)5-6-17-27(23,24)12(14,15)16/h2-4,17H,5-6H2,1H3,(H,18,19,20)
InChIKeyICVAHBLCRMXXIA-UHFFFAOYSA-N
XLogP2.28
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (CID 22028003) is 3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCNS(=O)(=O)C(F)(F)F)ns1.
What is the InChIKey of 3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The InChIKey is ICVAHBLCRMXXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4O4S3/c1-7-8(13)3-2-4-9(7)26(21,22)20-11-18-10(19-25-11)5-6-17-27(23,24)12(14,15)16/h2-4,17H,5-6H2,1H3,(H,18,19,20).
What are the key properties of 3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide has a molecular weight of 464.90 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[3-[2-(trifluoromethylsulfonylamino)ethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22028003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).