N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide

C12H14FN3O2S2 — CID 822534

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide
SMILESCC(C)(C)c1nnc(NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C12H14FN3O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H,15,16)
InChIKeyBQOULHAIAZWPFO-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.78
Rot. Bonds3

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide (PubChem CID 822534) has the molecular formula C12H14FN3O2S2 and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide
PubChem CID822534
Molecular FormulaC12H14FN3O2S2
Molecular Weight315.40 g/mol
Exact Mass315.05
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide
SMILESCC(C)(C)c1nnc(NS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C12H14FN3O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H,15,16)
InChIKeyBQOULHAIAZWPFO-UHFFFAOYSA-N
XLogP2.78
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide (CID 822534) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide is CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(F)cc2)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide?
The InChIKey is BQOULHAIAZWPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,1-3H3,(H,15,16).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 822534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).