N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide

C21H21F2N3O3S — CID 67214776

IUPACN-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide
SMILESCCCc1ccnn1Cc1c(F)cc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F
InChIInChI=1S/C21H21F2N3O3S/c1-3-6-16-9-10-24-26(16)13-18-19(22)11-15(12-20(18)23)17-7-4-5-8-21(17)30(28,29)25-14(2)27/h4-5,7-12H,3,6,13H2,1-2H3,(H,25,27)
InChIKeyZFDKVDCAXFTKBT-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.65
Rot. Bonds7

About N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide

N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide (PubChem CID 67214776) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide
PubChem CID67214776
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC NameN-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide
SMILESCCCc1ccnn1Cc1c(F)cc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F
InChIInChI=1S/C21H21F2N3O3S/c1-3-6-16-9-10-24-26(16)13-18-19(22)11-15(12-20(18)23)17-7-4-5-8-21(17)30(28,29)25-14(2)27/h4-5,7-12H,3,6,13H2,1-2H3,(H,25,27)
InChIKeyZFDKVDCAXFTKBT-UHFFFAOYSA-N
XLogP3.65
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454567
2-(5-(2-Fluorophenyl)-3-phenyl-1H-pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide (12)
CID 86766211
2-(5-(4-Fluorophenyl)-3-phenyl-1H-pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide (16)
CID 86766215
(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723589
(2S)-N-cyclopropylsulfonyl-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723609
(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122511031
N-(2,4-difluorophenyl)-2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
CID 16009273
(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
CID 6235662
N-[2-Sulfamoyl-5-(5-p-tolyl-3-trifluoromethyl-pyrazol-1-yl)-benzyl]-acetamide
CID 44364666
N-(4-methylphenyl)sulfonyl-2-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]acetamide
CID 71453597
US9580411, Example 82
CID 73507644
US9656955, Example 483
CID 90405101

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide?
The IUPAC name of N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide (CID 67214776) is N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide is CCCc1ccnn1Cc1c(F)cc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F.
What is the InChIKey of N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide?
The InChIKey is ZFDKVDCAXFTKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-3-6-16-9-10-24-26(16)13-18-19(22)11-15(12-20(18)23)17-7-4-5-8-21(17)30(28,29)25-14(2)27/h4-5,7-12H,3,6,13H2,1-2H3,(H,25,27).
What are the key properties of N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide?
N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide has a molecular weight of 433.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-difluoro-4-[(5-propylpyrazol-1-yl)methyl]phenyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 67214776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).