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

C13H16FN3O2S2 — CID 656064

IUPACN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESCC(C)(C)Cc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H16FN3O2S2/c1-13(2,3)8-11-15-16-12(20-11)17-21(18,19)10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyRPODJOFYGYNBRW-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.07
Rot. Bonds4

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

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 656064) has the molecular formula C13H16FN3O2S2 and a molecular weight of 329.42 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide
PubChem CID656064
Molecular FormulaC13H16FN3O2S2
Molecular Weight329.42 g/mol
Exact Mass329.07
IUPAC NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide
SMILESCC(C)(C)Cc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C13H16FN3O2S2/c1-13(2,3)8-11-15-16-12(20-11)17-21(18,19)10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyRPODJOFYGYNBRW-UHFFFAOYSA-N
XLogP3.07
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide (CID 656064) is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide is CC(C)(C)Cc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is RPODJOFYGYNBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S2/c1-13(2,3)8-11-15-16-12(20-11)17-21(18,19)10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide?
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 656064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).