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

C12H15N3O3S3 — CID 3158258

IUPACN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
SMILESCOCCSc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C12H15N3O3S3/c1-9-3-5-10(6-4-9)21(16,17)15-11-13-14-12(20-11)19-8-7-18-2/h3-6H,7-8H2,1-2H3,(H,13,15)
InChIKeyZTQDUHDGZPWERB-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.39
Rot. Bonds7

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

N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide (PubChem CID 3158258) 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]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
PubChem CID3158258
Molecular FormulaC12H15N3O3S3
Molecular Weight345.47 g/mol
Exact Mass345.03
IUPAC NameN-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
SMILESCOCCSc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C12H15N3O3S3/c1-9-3-5-10(6-4-9)21(16,17)15-11-13-14-12(20-11)19-8-7-18-2/h3-6H,7-8H2,1-2H3,(H,13,15)
InChIKeyZTQDUHDGZPWERB-UHFFFAOYSA-N
XLogP2.39
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide (CID 3158258) is N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide is COCCSc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1.
What is the InChIKey of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is ZTQDUHDGZPWERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S3/c1-9-3-5-10(6-4-9)21(16,17)15-11-13-14-12(20-11)19-8-7-18-2/h3-6H,7-8H2,1-2H3,(H,13,15).
What are the key properties of N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide?
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 345.47 g/mol, XLogP of 2.39, 7 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3158258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).