N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide

C16H11BrF3N3O2S — CID 22206582

IUPACN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccc(F)cc1F
InChIInChI=1S/C16H11BrF3N3O2S/c17-13-9-23(8-10-1-3-11(18)4-2-10)21-16(13)22-26(24,25)15-6-5-12(19)7-14(15)20/h1-7,9H,8H2,(H,21,22)
InChIKeyUIPWVFKQRYJEDZ-UHFFFAOYSA-N
MW446.25 g/mol
LogP3.91
Rot. Bonds5

About N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 22206582) has the molecular formula C16H11BrF3N3O2S and a molecular weight of 446.25 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide
PubChem CID22206582
Molecular FormulaC16H11BrF3N3O2S
Molecular Weight446.25 g/mol
Exact Mass444.97
IUPAC NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccc(F)cc1F
InChIInChI=1S/C16H11BrF3N3O2S/c17-13-9-23(8-10-1-3-11(18)4-2-10)21-16(13)22-26(24,25)15-6-5-12(19)7-14(15)20/h1-7,9H,8H2,(H,21,22)
InChIKeyUIPWVFKQRYJEDZ-UHFFFAOYSA-N
XLogP3.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide
CID 22206577
N-(1-benzyl-4-chloropyrazol-3-yl)-2,4-difluorobenzenesulfonamide
CID 22207182
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide
CID 22201835
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22201811
5-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-sulfonamide
CID 22201841
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22201853
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22202918
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22206688
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
CID 22201819
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22206460
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 22206459

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide (CID 22206582) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide is O=S(=O)(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccc(F)cc1F.
What is the InChIKey of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is UIPWVFKQRYJEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O2S/c17-13-9-23(8-10-1-3-11(18)4-2-10)21-16(13)22-26(24,25)15-6-5-12(19)7-14(15)20/h1-7,9H,8H2,(H,21,22).
What are the key properties of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide?
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 446.25 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 22206582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).