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

C14H14BrClF3N3O2S — CID 22208601

IUPAC4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrClF3N3O2S/c1-9-12(16)13(14(17,18)19)21-22(9)8-2-7-20-25(23,24)11-5-3-10(15)4-6-11/h3-6,20H,2,7-8H2,1H3
InChIKeyCYSZBXUXWZYBRO-UHFFFAOYSA-N
MW460.70 g/mol
LogP3.99
Rot. Bonds6

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

4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (PubChem CID 22208601) has the molecular formula C14H14BrClF3N3O2S and a molecular weight of 460.70 g/mol. Its IUPAC name is 4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
PubChem CID22208601
Molecular FormulaC14H14BrClF3N3O2S
Molecular Weight460.70 g/mol
Exact Mass458.96
IUPAC Name4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrClF3N3O2S/c1-9-12(16)13(14(17,18)19)21-22(9)8-2-7-20-25(23,24)11-5-3-10(15)4-6-11/h3-6,20H,2,7-8H2,1H3
InChIKeyCYSZBXUXWZYBRO-UHFFFAOYSA-N
XLogP3.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.70
LogP ≤ 53.99
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-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-ethoxybenzenesulfonamide
CID 22208605
4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207644
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-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22208644
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 19326191
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 16877071
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3,4-difluorobenzenesulfonamide
CID 22207619
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-nitrobenzenesulfonamide
CID 22208675
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butanamide
CID 19326180
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-bromo-N-[8-[(4-bromophenyl)sulfonylamino]octyl]benzenesulfonamide
CID 3544635

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (CID 22208601) is 4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is Cc1c(Cl)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The InChIKey is CYSZBXUXWZYBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClF3N3O2S/c1-9-12(16)13(14(17,18)19)21-22(9)8-2-7-20-25(23,24)11-5-3-10(15)4-6-11/h3-6,20H,2,7-8H2,1H3.
What are the key properties of 4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide has a molecular weight of 460.70 g/mol, XLogP of 3.99, 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-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 22208601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).