4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C12H13BrFN3O2S2 — CID 106261821

IUPAC4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc(Br)cc2F)s1
InChIInChI=1S/C12H13BrFN3O2S2/c1-7(2)5-11-15-16-12(20-11)17-21(18,19)10-4-3-8(13)6-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKeyMHBCDLAVYFQAFR-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.44
Rot. Bonds5

About 4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 106261821) has the molecular formula C12H13BrFN3O2S2 and a molecular weight of 394.29 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID106261821
Molecular FormulaC12H13BrFN3O2S2
Molecular Weight394.29 g/mol
Exact Mass392.96
IUPAC Name4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc(Br)cc2F)s1
InChIInChI=1S/C12H13BrFN3O2S2/c1-7(2)5-11-15-16-12(20-11)17-21(18,19)10-4-3-8(13)6-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,16,17)
InChIKeyMHBCDLAVYFQAFR-UHFFFAOYSA-N
XLogP3.44
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 106259755
2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 103740851
2,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 19258297
4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 697506
4-bromo-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25138353
4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 106261423
3-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 20983490
4-bromo-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-fluorobenzenesulfonamide
CID 114389118
4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 103740834
5-(hydroxymethyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-sulfonamide
CID 106262624
4-bromo-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 91660871
4-bromo-N-(2,6-difluorophenyl)-2-fluorobenzenesulfonamide
CID 116528169

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 106261821) is 4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is CC(C)Cc1nnc(NS(=O)(=O)c2ccc(Br)cc2F)s1.
What is the InChIKey of 4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is MHBCDLAVYFQAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2S2/c1-7(2)5-11-15-16-12(20-11)17-21(18,19)10-4-3-8(13)6-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 394.29 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 106261821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).