N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide

C21H24FN3O3S — CID 39734396

IUPACN-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1nn(COc2cccc(F)c2)c(C)c1NS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H24FN3O3S/c1-14(2)17-8-10-20(11-9-17)29(26,27)24-21-15(3)23-25(16(21)4)13-28-19-7-5-6-18(22)12-19/h5-12,14,24H,13H2,1-4H3
InChIKeyMETQUNPJUSYMLJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.60
Rot. Bonds7

About N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide

N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 39734396) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID39734396
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC NameN-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1nn(COc2cccc(F)c2)c(C)c1NS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H24FN3O3S/c1-14(2)17-8-10-20(11-9-17)29(26,27)24-21-15(3)23-25(16(21)4)13-28-19-7-5-6-18(22)12-19/h5-12,14,24H,13H2,1-4H3
InChIKeyMETQUNPJUSYMLJ-UHFFFAOYSA-N
XLogP4.60
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylbenzenesulfonamide
CID 39734380
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22206327
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22203047
4-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22205529
N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]cyclopropanecarboxamide
CID 39853786
N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-5-methylthiophene-2-carboxamide
CID 39853695
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22205539
1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 39853313
2-[2-[[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485754
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22203838
3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491363
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19404180

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide (CID 39734396) is N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide is Cc1nn(COc2cccc(F)c2)c(C)c1NS(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is METQUNPJUSYMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-14(2)17-8-10-20(11-9-17)29(26,27)24-21-15(3)23-25(16(21)4)13-28-19-7-5-6-18(22)12-19/h5-12,14,24H,13H2,1-4H3.
What are the key properties of N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide?
N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 39734396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).