2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide

C27H22F2N2O4S — CID 72547603

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccnc(F)c3)c(Oc3cccc(F)c3)c2)cc1
InChIInChI=1S/C27H22F2N2O4S/c1-2-36(33,34)23-9-6-18(7-10-23)14-27(32)31-21-8-11-24(19-12-13-30-26(29)15-19)25(17-21)35-22-5-3-4-20(28)16-22/h3-13,15-17H,2,14H2,1H3,(H,31,32)
InChIKeyRMWOJKPTCWAGHY-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.79
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide (PubChem CID 72547603) has the molecular formula C27H22F2N2O4S and a molecular weight of 508.55 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
PubChem CID72547603
Molecular FormulaC27H22F2N2O4S
Molecular Weight508.55 g/mol
Exact Mass508.13
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccnc(F)c3)c(Oc3cccc(F)c3)c2)cc1
InChIInChI=1S/C27H22F2N2O4S/c1-2-36(33,34)23-9-6-18(7-10-23)14-27(32)31-21-8-11-24(19-12-13-30-26(29)15-19)25(17-21)35-22-5-3-4-20(28)16-22/h3-13,15-17H,2,14H2,1H3,(H,31,32)
InChIKeyRMWOJKPTCWAGHY-UHFFFAOYSA-N
XLogP5.79
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide (CID 72547603) is 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccnc(F)c3)c(Oc3cccc(F)c3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
The InChIKey is RMWOJKPTCWAGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O4S/c1-2-36(33,34)23-9-6-18(7-10-23)14-27(32)31-21-8-11-24(19-12-13-30-26(29)15-19)25(17-21)35-22-5-3-4-20(28)16-22/h3-13,15-17H,2,14H2,1H3,(H,31,32).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide has a molecular weight of 508.55 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide is sourced from PubChem (CID 72547603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).