2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole

C16H14N2O4S3 — CID 10548680

IUPAC2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)c2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1
InChIInChI=1S/C16H14N2O4S3/c1-12-7-9-14(10-8-12)25(21,22)16-18-17-15(23-16)24(19,20)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyHQUVZXUJSNSZQZ-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.65
Rot. Bonds5

About 2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole

2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole (PubChem CID 10548680) has the molecular formula C16H14N2O4S3 and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
PubChem CID10548680
Molecular FormulaC16H14N2O4S3
Molecular Weight394.50 g/mol
Exact Mass394.01
IUPAC Name2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)c2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1
InChIInChI=1S/C16H14N2O4S3/c1-12-7-9-14(10-8-12)25(21,22)16-18-17-15(23-16)24(19,20)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyHQUVZXUJSNSZQZ-UHFFFAOYSA-N
XLogP2.65
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylbenzenesulfonamide
CID 12227297
Bis(P-toluenesulfonyl)diazomethane
CID 11024549
2-(Benzenesulfonyl)-5-benzylsulfanyl-1,3,4-thiadiazole
CID 10593873
2-Benzylsulfonyl-5-(4-chlorophenyl)sulfonyl-1,3,4-thiadiazole
CID 395048
2-[(4-Fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 14748359
2-(Benzenesulfonyl)-5-benzylsulfonyl-1,3,4-thiadiazole
CID 10571825
4-methyl-N-[(Z)-(4-phenyl-1,3-dithiol-2-ylidene)amino]benzenesulfonamide
CID 135082600
2-Benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
CID 139221927
2-Benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
CID 139221928
2,5-Bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole
CID 18731428
2,5-Bis(benzylsulfonyl)-1,3,4-thiadiazole
CID 20070428
3-[[5-[3-(dimethylamino)propylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropan-1-amine;bis(4-methylbenzenesulfonic acid)
CID 20370233

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole (CID 10548680) is 2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole is Cc1ccc(S(=O)(=O)c2nnc(S(=O)(=O)Cc3ccccc3)s2)cc1.
What is the InChIKey of 2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
The InChIKey is HQUVZXUJSNSZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S3/c1-12-7-9-14(10-8-12)25(21,22)16-18-17-15(23-16)24(19,20)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole has a molecular weight of 394.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 10548680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).