N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide

C14H13BrF3N5O2S2 — CID 22208688

IUPACN-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H13BrF3N5O2S2/c1-8-11(15)13(14(16,17)18)20-23(8)7-3-6-19-27(24,25)10-5-2-4-9-12(10)22-26-21-9/h2,4-5,19H,3,6-7H2,1H3
InChIKeyXIIBLBZLMQQKJA-UHFFFAOYSA-N
MW484.32 g/mol
LogP3.35
Rot. Bonds6

About N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22208688) has the molecular formula C14H13BrF3N5O2S2 and a molecular weight of 484.32 g/mol. Its IUPAC name is N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22208688
Molecular FormulaC14H13BrF3N5O2S2
Molecular Weight484.32 g/mol
Exact Mass482.96
IUPAC NameN-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C14H13BrF3N5O2S2/c1-8-11(15)13(14(16,17)18)20-23(8)7-3-6-19-27(24,25)10-5-2-4-9-12(10)22-26-21-9/h2,4-5,19H,3,6-7H2,1H3
InChIKeyXIIBLBZLMQQKJA-UHFFFAOYSA-N
XLogP3.35
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22207634
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-nitrobenzenesulfonamide
CID 22208675
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
CID 22208652
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-propylbenzenesulfonamide
CID 22208656
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 65033045
4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22208601
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202444
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 4053515
N-[(2-bromophenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 61413865
N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122280996

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 22208688) is N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1c(Br)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is XIIBLBZLMQQKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N5O2S2/c1-8-11(15)13(14(16,17)18)20-23(8)7-3-6-19-27(24,25)10-5-2-4-9-12(10)22-26-21-9/h2,4-5,19H,3,6-7H2,1H3.
What are the key properties of N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 484.32 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22208688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).