4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

C14H15BrF3N3O2S — CID 22207644

IUPAC4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCc1cc(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrF3N3O2S/c1-10-9-13(14(16,17)18)20-21(10)8-2-7-19-24(22,23)12-5-3-11(15)4-6-12/h3-6,9,19H,2,7-8H2,1H3
InChIKeyJDFFUESIONIWGZ-UHFFFAOYSA-N
MW426.26 g/mol
LogP3.34
Rot. Bonds6

About 4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (PubChem CID 22207644) has the molecular formula C14H15BrF3N3O2S and a molecular weight of 426.26 g/mol. Its IUPAC name is 4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
PubChem CID22207644
Molecular FormulaC14H15BrF3N3O2S
Molecular Weight426.26 g/mol
Exact Mass425.00
IUPAC Name4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCc1cc(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrF3N3O2S/c1-10-9-13(14(16,17)18)20-21(10)8-2-7-19-24(22,23)12-5-3-11(15)4-6-12/h3-6,9,19H,2,7-8H2,1H3
InChIKeyJDFFUESIONIWGZ-UHFFFAOYSA-N
XLogP3.34
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
CID 17022840
4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207651
2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207668
1,3,5-trimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrazole-4-sulfonamide
CID 22207674
4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22208601
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide
CID 22207672
4-bromo-N-[8-[(4-bromophenyl)sulfonylamino]octyl]benzenesulfonamide
CID 3544635
2-(4-bromopyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19537627
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
1-(difluoromethyl)-5-methyl-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrazole-4-sulfonamide
CID 19614442
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
CID 139944590

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (CID 22207644) is 4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is Cc1cc(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The InChIKey is JDFFUESIONIWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N3O2S/c1-10-9-13(14(16,17)18)20-21(10)8-2-7-19-24(22,23)12-5-3-11(15)4-6-12/h3-6,9,19H,2,7-8H2,1H3.
What are the key properties of 4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide has a molecular weight of 426.26 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 22207644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).