2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide

C10H6ClFN4O2S3 — CID 25047030

IUPAC2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESN#CCSc1nnc(NS(=O)(=O)c2ccc(F)cc2Cl)s1
InChIInChI=1S/C10H6ClFN4O2S3/c11-7-5-6(12)1-2-8(7)21(17,18)16-9-14-15-10(20-9)19-4-3-13/h1-2,5H,4H2,(H,14,16)
InChIKeyNEQFAVGSGYNEMM-UHFFFAOYSA-N
MW364.84 g/mol
LogP2.75
Rot. Bonds5

About 2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide

2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 25047030) has the molecular formula C10H6ClFN4O2S3 and a molecular weight of 364.84 g/mol. Its IUPAC name is 2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide
PubChem CID25047030
Molecular FormulaC10H6ClFN4O2S3
Molecular Weight364.84 g/mol
Exact Mass363.93
IUPAC Name2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESN#CCSc1nnc(NS(=O)(=O)c2ccc(F)cc2Cl)s1
InChIInChI=1S/C10H6ClFN4O2S3/c11-7-5-6(12)1-2-8(7)21(17,18)16-9-14-15-10(20-9)19-4-3-13/h1-2,5H,4H2,(H,14,16)
InChIKeyNEQFAVGSGYNEMM-UHFFFAOYSA-N
XLogP2.75
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide (CID 25047030) is 2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide is N#CCSc1nnc(NS(=O)(=O)c2ccc(F)cc2Cl)s1.
What is the InChIKey of 2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is NEQFAVGSGYNEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN4O2S3/c11-7-5-6(12)1-2-8(7)21(17,18)16-9-14-15-10(20-9)19-4-3-13/h1-2,5H,4H2,(H,14,16).
What are the key properties of 2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide?
2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 364.84 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 25047030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).