N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide

C22H22FNO3S — CID 70432526

IUPACN-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide
SMILESCC(=O)NCCC1=C(C)C(=Cc2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc21
InChIInChI=1S/C22H22FNO3S/c1-14-19(10-11-24-15(2)25)22-13-17(23)6-9-20(22)21(14)12-16-4-7-18(8-5-16)28(3,26)27/h4-9,12-13H,10-11H2,1-3H3,(H,24,25)
InChIKeyMIDFBRPKOFCYDE-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.08
Rot. Bonds5

About N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide

N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide (PubChem CID 70432526) has the molecular formula C22H22FNO3S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide
PubChem CID70432526
Molecular FormulaC22H22FNO3S
Molecular Weight399.49 g/mol
Exact Mass399.13
IUPAC NameN-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide
SMILESCC(=O)NCCC1=C(C)C(=Cc2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc21
InChIInChI=1S/C22H22FNO3S/c1-14-19(10-11-24-15(2)25)22-13-17(23)6-9-20(22)21(14)12-16-4-7-18(8-5-16)28(3,26)27/h4-9,12-13H,10-11H2,1-3H3,(H,24,25)
InChIKeyMIDFBRPKOFCYDE-UHFFFAOYSA-N
XLogP4.08
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid;hydrochloride
CID 67912726
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 157232240
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-1-thiomorpholin-4-ylethanone
CID 42631263
4-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]butan-2-one
CID 173369840
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
CID 59167151
2-[5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanol
CID 54307297
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylphenyl)methylidene]indene
CID 90131086
2-[6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 54018478
1-[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethyl]-1-hydroxyurea
CID 15888196
2-[(3E)-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 19356678
2-[(3Z)-6-(dimethylamino)-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetyl chloride
CID 86755163
2-[(3Z)-6-fluoro-3-[[4-(4-fluorophenoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(2-hydroxyethyl)acetamide
CID 166887857

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide (CID 70432526) is N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide is CC(=O)NCCC1=C(C)C(=Cc2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc21.
What is the InChIKey of N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide?
The InChIKey is MIDFBRPKOFCYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3S/c1-14-19(10-11-24-15(2)25)22-13-17(23)6-9-20(22)21(14)12-16-4-7-18(8-5-16)28(3,26)27/h4-9,12-13H,10-11H2,1-3H3,(H,24,25).
What are the key properties of N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide?
N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide has a molecular weight of 399.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide is sourced from PubChem (CID 70432526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).