4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C9H8BrN3O2S2 — CID 790210

IUPAC4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C9H8BrN3O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,13)
InChIKeyQKAOPPKMBAXEOQ-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.41
Rot. Bonds3

About 4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 790210) has the molecular formula C9H8BrN3O2S2 and a molecular weight of 334.22 g/mol. Its IUPAC name is 4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID790210
Molecular FormulaC9H8BrN3O2S2
Molecular Weight334.22 g/mol
Exact Mass332.92
IUPAC Name4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C9H8BrN3O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,13)
InChIKeyQKAOPPKMBAXEOQ-UHFFFAOYSA-N
XLogP2.41
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 790210) is 4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is Cc1nnc(NS(=O)(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is QKAOPPKMBAXEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,13).
What are the key properties of 4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 334.22 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 790210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).