2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide

C21H19ClFN3O4S — CID 67486482

IUPAC2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide
SMILESCn1ccc(NC(=O)C(Oc2ccc(Cl)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C21H19ClFN3O4S/c1-26-11-10-19(25-26)24-21(27)20(30-18-9-4-14(22)12-17(18)23)13-2-5-15(6-3-13)31(28,29)16-7-8-16/h2-6,9-12,16,20H,7-8H2,1H3,(H,24,25,27)
InChIKeyXKMRACFPRHUNET-UHFFFAOYSA-N
MW463.92 g/mol
LogP3.91
Rot. Bonds7

About 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide

2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide (PubChem CID 67486482) has the molecular formula C21H19ClFN3O4S and a molecular weight of 463.92 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide
PubChem CID67486482
Molecular FormulaC21H19ClFN3O4S
Molecular Weight463.92 g/mol
Exact Mass463.08
IUPAC Name2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide
SMILESCn1ccc(NC(=O)C(Oc2ccc(Cl)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C21H19ClFN3O4S/c1-26-11-10-19(25-26)24-21(27)20(30-18-9-4-14(22)12-17(18)23)13-2-5-15(6-3-13)31(28,29)16-7-8-16/h2-6,9-12,16,20H,7-8H2,1H3,(H,24,25,27)
InChIKeyXKMRACFPRHUNET-UHFFFAOYSA-N
XLogP3.91
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)-N-(1H-pyrazol-5-yl)propanamide
CID 24961240
2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1H-pyrazol-5-yl)acetamide
CID 25262588
2-(3-chloro-4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1H-pyrazol-5-yl)acetamide
CID 25262745
2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 25262746
2-(4-chloro-2-fluorophenoxy)-N-(5-chloro-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)acetamide
CID 25262906
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 56592530
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 66616539
2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1H-pyrazol-5-yl)acetamide
CID 67485798
2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1H-pyrazol-5-yl)acetamide
CID 67486544
2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 68776344
4-[[3-[[2-(4-Cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoic acid
CID 68776473
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide
CID 68778082

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide?
The IUPAC name of 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide (CID 67486482) is 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide is Cn1ccc(NC(=O)C(Oc2ccc(Cl)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)n1.
What is the InChIKey of 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide?
The InChIKey is XKMRACFPRHUNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4S/c1-26-11-10-19(25-26)24-21(27)20(30-18-9-4-14(22)12-17(18)23)13-2-5-15(6-3-13)31(28,29)16-7-8-16/h2-6,9-12,16,20H,7-8H2,1H3,(H,24,25,27).
What are the key properties of 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide?
2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide has a molecular weight of 463.92 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 67486482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).