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

C15H12N2O4S3 — CID 10499996

IUPAC2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)c2nnc(S(=O)(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C15H12N2O4S3/c1-11-7-9-13(10-8-11)24(20,21)15-17-16-14(22-15)23(18,19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyBRKVLTSDNDEKQQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.51
Rot. Bonds4

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

2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole (PubChem CID 10499996) has the molecular formula C15H12N2O4S3 and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
PubChem CID10499996
Molecular FormulaC15H12N2O4S3
Molecular Weight380.47 g/mol
Exact Mass380.00
IUPAC Name2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)c2nnc(S(=O)(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C15H12N2O4S3/c1-11-7-9-13(10-8-11)24(20,21)15-17-16-14(22-15)23(18,19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyBRKVLTSDNDEKQQ-UHFFFAOYSA-N
XLogP2.51
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Bis(P-toluenesulfonyl)diazomethane
CID 11024549
2-(Benzenesulfonyl)-5-benzylsulfanyl-1,3,4-thiadiazole
CID 10593873
2-[(4-Fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 14748359
2-(4-Methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 22084327
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-(chloromethyl)phenyl]sulfonyl-1,3,4-thiadiazole
CID 139221928
2-Benzylsulfonyl-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole
CID 10548680
5-(4-Methylphenyl)sulfonyl-1,3,4-thiadiazol-2-amine
CID 10634769
1,1'-[(Diazomethylene)disulfonyl]bis(2-methylbenzene)
CID 15055463
2,5-Bis[(4-methylphenyl)sulfonylsulfanyl]-1,3,4-thiadiazole
CID 18731428
2,5-Bis(benzylsulfonyl)-1,3,4-thiadiazole
CID 20070428

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole (CID 10499996) is 2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole is Cc1ccc(S(=O)(=O)c2nnc(S(=O)(=O)c3ccccc3)s2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
The InChIKey is BRKVLTSDNDEKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S3/c1-11-7-9-13(10-8-11)24(20,21)15-17-16-14(22-15)23(18,19)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole?
2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole has a molecular weight of 380.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 10499996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).