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

C14H14BrF3N4O4S — CID 22208652

IUPACN-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14BrF3N4O4S/c1-9-12(15)13(14(16,17)18)20-21(9)8-2-7-19-27(25,26)11-5-3-10(4-6-11)22(23)24/h3-6,19H,2,7-8H2,1H3
InChIKeyFFUZLDJQCSSYDP-UHFFFAOYSA-N
MW471.26 g/mol
LogP3.25
Rot. Bonds7

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

N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide (PubChem CID 22208652) has the molecular formula C14H14BrF3N4O4S and a molecular weight of 471.26 g/mol. Its IUPAC name is N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
PubChem CID22208652
Molecular FormulaC14H14BrF3N4O4S
Molecular Weight471.26 g/mol
Exact Mass469.99
IUPAC NameN-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14BrF3N4O4S/c1-9-12(15)13(14(16,17)18)20-21(9)8-2-7-19-27(25,26)11-5-3-10(4-6-11)22(23)24/h3-6,19H,2,7-8H2,1H3
InChIKeyFFUZLDJQCSSYDP-UHFFFAOYSA-N
XLogP3.25
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-nitrobenzenesulfonamide
CID 22208675
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-propylbenzenesulfonamide
CID 22208656
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
CID 17022840
4-bromo-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22208601
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22208688
N-[3-(3-methylpyrazol-1-yl)propyl]-4-nitrobenzenesulfonamide
CID 22207264
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
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19550281
N-(4-bromohexyl)-4-nitrobenzenesulfonamide
CID 162408546
N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 101227903

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide (CID 22208652) is N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide is Cc1c(Br)c(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide?
The InChIKey is FFUZLDJQCSSYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N4O4S/c1-9-12(15)13(14(16,17)18)20-21(9)8-2-7-19-27(25,26)11-5-3-10(4-6-11)22(23)24/h3-6,19H,2,7-8H2,1H3.
What are the key properties of N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide?
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide has a molecular weight of 471.26 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 22208652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).