2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole

C16H13ClN2O4S3 — CID 139221928

IUPAC2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1ccccc1)c1nnc(S(=O)(=O)c2ccc(CCl)cc2)s1
InChIInChI=1S/C16H13ClN2O4S3/c17-10-12-6-8-14(9-7-12)26(22,23)16-19-18-15(24-16)25(20,21)11-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyRJPFUGQWZPTTFE-UHFFFAOYSA-N
MW428.94 g/mol
LogP3.08
Rot. Bonds6

About 2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole

2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole (PubChem CID 139221928) has the molecular formula C16H13ClN2O4S3 and a molecular weight of 428.94 g/mol. Its IUPAC name is 2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
PubChem CID139221928
Molecular FormulaC16H13ClN2O4S3
Molecular Weight428.94 g/mol
Exact Mass427.97
IUPAC Name2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1ccccc1)c1nnc(S(=O)(=O)c2ccc(CCl)cc2)s1
InChIInChI=1S/C16H13ClN2O4S3/c17-10-12-6-8-14(9-7-12)26(22,23)16-19-18-15(24-16)25(20,21)11-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyRJPFUGQWZPTTFE-UHFFFAOYSA-N
XLogP3.08
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzenesulfonyl)-5-benzylsulfanyl-1,3,4-thiadiazole
CID 10593873
2-Benzylsulfonyl-5-(4-chlorophenyl)sulfonyl-1,3,4-thiadiazole
CID 395048
2-(Benzenesulfonyl)-5-benzylsulfonyl-1,3,4-thiadiazole
CID 10571825
2-Benzylsulfanyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
CID 139221927
2-Benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10548680
2,5-Bis(benzylsulfonyl)-1,3,4-thiadiazole
CID 20070428
CID 145800178
CID 145800178
2-Chloro-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10492601
2-(Benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10499996
2-(4-Chlorophenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10597918
2-Benzylsulfanyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10713696
2-Benzylsulfanyl-5-(4-chlorophenyl)sulfonyl-1,3,4-thiadiazole
CID 10762498

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole (CID 139221928) is 2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole is O=S(=O)(Cc1ccccc1)c1nnc(S(=O)(=O)c2ccc(CCl)cc2)s1.
What is the InChIKey of 2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole?
The InChIKey is RJPFUGQWZPTTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S3/c17-10-12-6-8-14(9-7-12)26(22,23)16-19-18-15(24-16)25(20,21)11-13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole?
2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole has a molecular weight of 428.94 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-5-[4-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 139221928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).