5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide

C12H13N3O3S2 — CID 164980428

IUPAC5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(CC(=O)CCc2ccccc2)s1
InChIInChI=1S/C12H13N3O3S2/c13-20(17,18)12-15-14-11(19-12)8-10(16)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,17,18)
InChIKeyFKBXMAPXKRBBAX-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.93
Rot. Bonds6

About 5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide

5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 164980428) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide
PubChem CID164980428
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(CC(=O)CCc2ccccc2)s1
InChIInChI=1S/C12H13N3O3S2/c13-20(17,18)12-15-14-11(19-12)8-10(16)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,17,18)
InChIKeyFKBXMAPXKRBBAX-UHFFFAOYSA-N
XLogP0.93
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide (CID 164980428) is 5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide is NS(=O)(=O)c1nnc(CC(=O)CCc2ccccc2)s1.
What is the InChIKey of 5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is FKBXMAPXKRBBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c13-20(17,18)12-15-14-11(19-12)8-10(16)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,13,17,18).
What are the key properties of 5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide?
5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 311.39 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-4-phenylbutyl)-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 164980428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).