4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide

C16H9BrF5N3O2S — CID 22205626

IUPAC4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccc(Br)cc1
InChIInChI=1S/C16H9BrF5N3O2S/c17-8-1-3-9(4-2-8)28(26,27)24-11-5-6-25(23-11)7-10-12(18)14(20)16(22)15(21)13(10)19/h1-6H,7H2,(H,23,24)
InChIKeyUCQBBXKHCBOVAL-UHFFFAOYSA-N
MW482.23 g/mol
LogP4.19
Rot. Bonds5

About 4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide

4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide (PubChem CID 22205626) has the molecular formula C16H9BrF5N3O2S and a molecular weight of 482.23 g/mol. Its IUPAC name is 4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
PubChem CID22205626
Molecular FormulaC16H9BrF5N3O2S
Molecular Weight482.23 g/mol
Exact Mass480.95
IUPAC Name4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccc(Br)cc1
InChIInChI=1S/C16H9BrF5N3O2S/c17-8-1-3-9(4-2-8)28(26,27)24-11-5-6-25(23-11)7-10-12(18)14(20)16(22)15(21)13(10)19/h1-6H,7H2,(H,23,24)
InChIKeyUCQBBXKHCBOVAL-UHFFFAOYSA-N
XLogP4.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.23
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-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

N-[(4-bromophenyl)methyl]-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide
CID 16251566
4-bromo-N-(1-phenyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 1369549
4-bromo-2-ethyl-N-(2-ethylpyrazol-3-yl)benzenesulfonamide
CID 3564237
N-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]ethanesulfonamide
CID 17022757
N-[1-(4-bromobenzyl)-1H-pyrazol-3-yl]methanesulfonamide
CID 22204647
{4-Bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl}(methylsulfonyl)amine
CID 22206597
4-bromo-N-(2-methylpyrazol-3-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 172438100
N-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-4-sulfonamide
CID 17022640
4-bromo-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(4-fluorobenzyl)benzenesulfonamide
CID 29089766
N-[3-(4-bromo-1-methyl-1H-pyrazol-3-yl)-2,4-difluoro-phenyl]-2,5-difluorobenzenesulfonamide
CID 67183603
N-{3-[4-bromo-1-(2-methylpropyl)-1H-pyrazol-3-yl]-2,4-difluorophenyl}-2,5-difluorobenzenesulfonamide
CID 67184852
N-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]benzenesulfonamide
CID 67645845

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide (CID 22205626) is 4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide is O=S(=O)(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The InChIKey is UCQBBXKHCBOVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF5N3O2S/c17-8-1-3-9(4-2-8)28(26,27)24-11-5-6-25(23-11)7-10-12(18)14(20)16(22)15(21)13(10)19/h1-6H,7H2,(H,23,24).
What are the key properties of 4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide has a molecular weight of 482.23 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22205626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).