2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide

C22H21F2N3O5S — CID 68778082

IUPAC2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide
SMILESCn1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CCOC3)cc2)n1
InChIInChI=1S/C22H21F2N3O5S/c1-27-10-8-20(26-27)25-22(28)21(32-19-7-4-15(23)12-18(19)24)14-2-5-16(6-3-14)33(29,30)17-9-11-31-13-17/h2-8,10,12,17,21H,9,11,13H2,1H3,(H,25,26,28)
InChIKeyWMSRZVQCJZBUKW-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.02
Rot. Bonds7

About 2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide

2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide (PubChem CID 68778082) has the molecular formula C22H21F2N3O5S and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide
PubChem CID68778082
Molecular FormulaC22H21F2N3O5S
Molecular Weight477.49 g/mol
Exact Mass477.12
IUPAC Name2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide
SMILESCn1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CCOC3)cc2)n1
InChIInChI=1S/C22H21F2N3O5S/c1-27-10-8-20(26-27)25-22(28)21(32-19-7-4-15(23)12-18(19)24)14-2-5-16(6-3-14)33(29,30)17-9-11-31-13-17/h2-8,10,12,17,21H,9,11,13H2,1H3,(H,25,26,28)
InChIKeyWMSRZVQCJZBUKW-UHFFFAOYSA-N
XLogP3.02
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide (CID 68778082) is 2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide is Cn1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CCOC3)cc2)n1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide?
The InChIKey is WMSRZVQCJZBUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O5S/c1-27-10-8-20(26-27)25-22(28)21(32-19-7-4-15(23)12-18(19)24)14-2-5-16(6-3-14)33(29,30)17-9-11-31-13-17/h2-8,10,12,17,21H,9,11,13H2,1H3,(H,25,26,28).
What are the key properties of 2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide?
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide has a molecular weight of 477.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-[4-(oxolan-3-ylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 68778082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).