3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide

C22H25FN4O4S — CID 24889175

IUPAC3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCNCCS(C)(=O)=O
InChIInChI=1S/C22H25FN4O4S/c1-27-20(8-9-25-27)19-15-18(26-22(28)16-4-3-5-17(23)14-16)6-7-21(19)31-12-10-24-11-13-32(2,29)30/h3-9,14-15,24H,10-13H2,1-2H3,(H,26,28)
InChIKeyYCNCXZWWHYSHDS-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.49
Rot. Bonds10

About 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide

3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide (PubChem CID 24889175) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide
PubChem CID24889175
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCNCCS(C)(=O)=O
InChIInChI=1S/C22H25FN4O4S/c1-27-20(8-9-25-27)19-15-18(26-22(28)16-4-3-5-17(23)14-16)6-7-21(19)31-12-10-24-11-13-32(2,29)30/h3-9,14-15,24H,10-13H2,1-2H3,(H,26,28)
InChIKeyYCNCXZWWHYSHDS-UHFFFAOYSA-N
XLogP2.49
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
CID 71157866
3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide
CID 66928950
N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24889856
3,5-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928656
N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
CID 91320016
N-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928410
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 46833683
1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486672
N-[3-(2-methylpyrazol-3-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 91385964
N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 66928026
N-[4-(2-amino-2-methylpropoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethoxy)benzamide
CID 66829318
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 46834523

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide (CID 24889175) is 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide is Cn1nccc1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCNCCS(C)(=O)=O.
What is the InChIKey of 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide?
The InChIKey is YCNCXZWWHYSHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-27-20(8-9-25-27)19-15-18(26-22(28)16-4-3-5-17(23)14-16)6-7-21(19)31-12-10-24-11-13-32(2,29)30/h3-9,14-15,24H,10-13H2,1-2H3,(H,26,28).
What are the key properties of 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide?
3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide has a molecular weight of 460.53 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide is sourced from PubChem (CID 24889175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).