N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide

C18H17BrFN3O2S — CID 22205673

IUPACN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCc1nn(Cc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)c(C)c1Br
InChIInChI=1S/C18H17BrFN3O2S/c1-12-18(19)13(2)23(21-12)11-14-4-3-5-16(10-14)22-26(24,25)17-8-6-15(20)7-9-17/h3-10,22H,11H2,1-2H3
InChIKeyPWRCLLPNLCBYGK-UHFFFAOYSA-N
MW438.32 g/mol
LogP4.25
Rot. Bonds5

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 22205673) has the molecular formula C18H17BrFN3O2S and a molecular weight of 438.32 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID22205673
Molecular FormulaC18H17BrFN3O2S
Molecular Weight438.32 g/mol
Exact Mass437.02
IUPAC NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCc1nn(Cc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)c(C)c1Br
InChIInChI=1S/C18H17BrFN3O2S/c1-12-18(19)13(2)23(21-12)11-14-4-3-5-16(10-14)22-26(24,25)17-8-6-15(20)7-9-17/h3-10,22H,11H2,1-2H3
InChIKeyPWRCLLPNLCBYGK-UHFFFAOYSA-N
XLogP4.25
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22205529
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22205539
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514546
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 19585650
4-fluoro-N-[3-[(4-fluorophenyl)methoxymethyl]phenyl]benzenesulfonamide
CID 1490745
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521311
4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128432
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-phenylmethanesulfonamide
CID 22205547
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22206327
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22206332
2,4,5-trichloro-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22202034

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide (CID 22205673) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide is Cc1nn(Cc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)c(C)c1Br.
What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is PWRCLLPNLCBYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O2S/c1-12-18(19)13(2)23(21-12)11-14-4-3-5-16(10-14)22-26(24,25)17-8-6-15(20)7-9-17/h3-10,22H,11H2,1-2H3.
What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 438.32 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 22205673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).