N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide

C12H13N3O3S2 — CID 2476985

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide
SMILESCCc1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C12H13N3O3S2/c1-3-10-14-15-12(19-10)13-11(16)8-4-6-9(7-5-8)20(2,17)18/h4-7H,3H2,1-2H3,(H,13,15,16)
InChIKeyPPACUHBNLKKSMH-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.76
Rot. Bonds4

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide (PubChem CID 2476985) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide
PubChem CID2476985
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide
SMILESCCc1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C12H13N3O3S2/c1-3-10-14-15-12(19-10)13-11(16)8-4-6-9(7-5-8)20(2,17)18/h4-7H,3H2,1-2H3,(H,13,15,16)
InChIKeyPPACUHBNLKKSMH-UHFFFAOYSA-N
XLogP1.76
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide (CID 2476985) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide is CCc1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide?
The InChIKey is PPACUHBNLKKSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-3-10-14-15-12(19-10)13-11(16)8-4-6-9(7-5-8)20(2,17)18/h4-7H,3H2,1-2H3,(H,13,15,16).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide has a molecular weight of 311.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 2476985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).