N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide

C19H18FN3O3S2 — CID 1280525

IUPACN-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESCc1nn(C(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C19H18FN3O3S2/c1-13-19(27-16-6-4-3-5-7-16)14(2)23(22-13)18(24)12-21-28(25,26)17-10-8-15(20)9-11-17/h3-11,21H,12H2,1-2H3
InChIKeyFPYPLBMJJQHPCV-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.41
Rot. Bonds6

About N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide

N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide (PubChem CID 1280525) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
PubChem CID1280525
Molecular FormulaC19H18FN3O3S2
Molecular Weight419.50 g/mol
Exact Mass419.08
IUPAC NameN-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESCc1nn(C(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccccc1
InChIInChI=1S/C19H18FN3O3S2/c1-13-19(27-16-6-4-3-5-7-16)14(2)23(22-13)18(24)12-21-28(25,26)17-10-8-15(20)9-11-17/h3-11,21H,12H2,1-2H3
InChIKeyFPYPLBMJJQHPCV-UHFFFAOYSA-N
XLogP3.41
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 3589015
N-[2-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 1540799
(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)(1-((4-fluorophenyl)sulfonyl)pyrrolidin-2-yl)methanone
CID 3448843
1-[1-(4-Fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]-3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
CID 3540867
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24981020
4-Chloro-N-(2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-YL}-2-oxoethyl)benzene-1-sulfonamide
CID 4093626
3,5-dimethyl-1-((phenylsulfonyl)prolyl)-4-(phenylthio)-1H-pyrazole
CID 6620730
N-(2-{4-[(4-Chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-YL}-2-oxoethyl)-4-fluorobenzene-1-sulfonamide
CID 1191532
(2S)-1-[3,5-diethyl-4-(4-fluorophenyl)sulfonylpyrazol-1-yl]propan-2-amine
CID 60012087
2-[3,5-Diethyl-4-(4-fluorophenyl)sulfonylpyrazol-1-yl]ethanamine
CID 60012189
2-[3,5-diethyl-4-(4-fluorophenyl)sulfonylpyrazol-1-yl]-N-methylethanamine
CID 60012241
2-[4-(4-Fluorophenyl)sulfonyl-3,5-dimethylpyrazol-1-yl]ethanamine
CID 60012262

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide (CID 1280525) is N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide is Cc1nn(C(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccccc1.
What is the InChIKey of N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide?
The InChIKey is FPYPLBMJJQHPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c1-13-19(27-16-6-4-3-5-7-16)14(2)23(22-13)18(24)12-21-28(25,26)17-10-8-15(20)9-11-17/h3-11,21H,12H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide?
N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide has a molecular weight of 419.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 1280525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).