N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide

C23H20FN3O2S — CID 16588336

IUPACN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C23H20FN3O2S/c24-21-12-7-13-22(14-21)30(28,29)25-15-20-17-27(16-18-8-3-1-4-9-18)26-23(20)19-10-5-2-6-11-19/h1-14,17,25H,15-16H2
InChIKeyMXTDCYJHXGBYSK-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.22
Rot. Bonds7

About N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide (PubChem CID 16588336) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide
PubChem CID16588336
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C23H20FN3O2S/c24-21-12-7-13-22(14-21)30(28,29)25-15-20-17-27(16-18-8-3-1-4-9-18)26-23(20)19-10-5-2-6-11-19/h1-14,17,25H,15-16H2
InChIKeyMXTDCYJHXGBYSK-UHFFFAOYSA-N
XLogP4.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(Pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 127025293
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine
CID 11706478
1-ethyl-N-(5-fluoro-2-methylphenyl)-1H-pyrazole-4-sulfonamide
CID 1510184
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
4-[[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]aniline
CID 11495854
1-[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11525591
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454503
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454504
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454535
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454537
6-(Benzenesulfonyl)-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454540

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide (CID 16588336) is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide is O=S(=O)(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1cccc(F)c1.
What is the InChIKey of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide?
The InChIKey is MXTDCYJHXGBYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c24-21-12-7-13-22(14-21)30(28,29)25-15-20-17-27(16-18-8-3-1-4-9-18)26-23(20)19-10-5-2-6-11-19/h1-14,17,25H,15-16H2.
What are the key properties of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide?
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide has a molecular weight of 421.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 16588336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).