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

C13H17N3O2S2 — CID 829673

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIInChI=1S/C13H17N3O2S2/c1-9-5-7-10(8-6-9)20(17,18)16-12-15-14-11(19-12)13(2,3)4/h5-8H,1-4H3,(H,15,16)
InChIKeySNRFOGLNNUGYKT-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.94
Rot. Bonds3

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

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide (PubChem CID 829673) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide
PubChem CID829673
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1
InChIInChI=1S/C13H17N3O2S2/c1-9-5-7-10(8-6-9)20(17,18)16-12-15-14-11(19-12)13(2,3)4/h5-8H,1-4H3,(H,15,16)
InChIKeySNRFOGLNNUGYKT-UHFFFAOYSA-N
XLogP2.94
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.94
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-methylbenzenesulfonamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide (CID 829673) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is SNRFOGLNNUGYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-9-5-7-10(8-6-9)20(17,18)16-12-15-14-11(19-12)13(2,3)4/h5-8H,1-4H3,(H,15,16).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 2.94, 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-methylbenzenesulfonamide is sourced from PubChem (CID 829673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).