N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide

C12H15N3O3S3 — CID 2218579

IUPACN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
SMILESCOCCSc1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C12H15N3O3S3/c1-18-7-8-19-12-14-13-11(20-12)15-21(16,17)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,15)
InChIKeyZZBIMVWSMIMPGA-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.22
Rot. Bonds8

About N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide

N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide (PubChem CID 2218579) has the molecular formula C12H15N3O3S3 and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
PubChem CID2218579
Molecular FormulaC12H15N3O3S3
Molecular Weight345.47 g/mol
Exact Mass345.03
IUPAC NameN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
SMILESCOCCSc1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C12H15N3O3S3/c1-18-7-8-19-12-14-13-11(20-12)15-21(16,17)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,15)
InChIKeyZZBIMVWSMIMPGA-UHFFFAOYSA-N
XLogP2.22
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 100609615
5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 55479428
1-(4-chlorophenyl)-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 46971770
5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058
(2R)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 2218642
5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide
CID 100551610
1-(3-methylphenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)methanesulfonamide
CID 100683139
methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate
CID 100724890
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 66905609
4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 100574277

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide (CID 2218579) is N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide is COCCSc1nnc(NS(=O)(=O)Cc2ccccc2)s1.
What is the InChIKey of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
The InChIKey is ZZBIMVWSMIMPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S3/c1-18-7-8-19-12-14-13-11(20-12)15-21(16,17)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,15).
What are the key properties of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide?
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide has a molecular weight of 345.47 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 2218579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).