N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide

C12H15N3O3S2 — CID 99825117

IUPACN-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCn1ncsc1=O)Cc1ccccc1
InChIInChI=1S/C12H15N3O3S2/c1-20(17,18)14(9-11-5-3-2-4-6-11)7-8-15-12(16)19-10-13-15/h2-6,10H,7-9H2,1H3
InChIKeyHLCGLFCYEGZIRG-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.77
Rot. Bonds6

About N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide

N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide (PubChem CID 99825117) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide
PubChem CID99825117
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC NameN-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCn1ncsc1=O)Cc1ccccc1
InChIInChI=1S/C12H15N3O3S2/c1-20(17,18)14(9-11-5-3-2-4-6-11)7-8-15-12(16)19-10-13-15/h2-6,10H,7-9H2,1H3
InChIKeyHLCGLFCYEGZIRG-UHFFFAOYSA-N
XLogP0.77
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide (CID 99825117) is N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide is CS(=O)(=O)N(CCn1ncsc1=O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide?
The InChIKey is HLCGLFCYEGZIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-20(17,18)14(9-11-5-3-2-4-6-11)7-8-15-12(16)19-10-13-15/h2-6,10H,7-9H2,1H3.
What are the key properties of N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide?
N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide has a molecular weight of 313.40 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(2-oxo-1,3,4-thiadiazol-3-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 99825117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).