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

C20H20FN3O3S2 — CID 3589015

IUPACN-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESCc1ccc(Sc2c(C)nn(C(=O)CNS(=O)(=O)c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C20H20FN3O3S2/c1-13-4-8-17(9-5-13)28-20-14(2)23-24(15(20)3)19(25)12-22-29(26,27)18-10-6-16(21)7-11-18/h4-11,22H,12H2,1-3H3
InChIKeyQGMWGFSCUCAHKN-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.72
Rot. Bonds6

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

N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide (PubChem CID 3589015) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
PubChem CID3589015
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC NameN-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESCc1ccc(Sc2c(C)nn(C(=O)CNS(=O)(=O)c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C20H20FN3O3S2/c1-13-4-8-17(9-5-13)28-20-14(2)23-24(15(20)3)19(25)12-22-29(26,27)18-10-6-16(21)7-11-18/h4-11,22H,12H2,1-3H3
InChIKeyQGMWGFSCUCAHKN-UHFFFAOYSA-N
XLogP3.72
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 4787528
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
4-Chloro-N-(2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-YL}-2-oxoethyl)benzene-1-sulfonamide
CID 4093626
1-[1-(Benzenesulfonyl)pyrrolidine-2-carbonyl]-3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
CID 22331202
N-(2-{4-[(4-Chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-YL}-2-oxoethyl)-4-fluorobenzene-1-sulfonamide
CID 1191532
2-[4-(tert-butylsulfamoyl)-3,5-dimethylpyrazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8901153
N-[[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]acetamide
CID 19886145
N-ethyl-2-[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 142667759
3,5-Dimethyl-1-[1-(4-methylbenzenesulfonyl)pyrrolidine-2-carbonyl]-4-(phenylsulfanyl)-1H-pyrazole
CID 22331201
N-[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-4-methylbenzene-1-sulfonamide
CID 13141194

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide (CID 3589015) is N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide is Cc1ccc(Sc2c(C)nn(C(=O)CNS(=O)(=O)c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
The InChIKey is QGMWGFSCUCAHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c1-13-4-8-17(9-5-13)28-20-14(2)23-24(15(20)3)19(25)12-22-29(26,27)18-10-6-16(21)7-11-18/h4-11,22H,12H2,1-3H3.
What are the key properties of N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide?
N-[2-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 3.72, 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-(4-methylphenyl)sulfanylpyrazol-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3589015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).