5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one

C22H24FNO3S — CID 11582126

IUPAC5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC(CN(C)C)C2=O)ccc1F
InChIInChI=1S/C22H24FNO3S/c1-14-11-16(7-10-20(14)23)21-19(12-17(22(21)25)13-24(2)3)15-5-8-18(9-6-15)28(4,26)27/h5-11,17H,12-13H2,1-4H3
InChIKeyOBBWVSMEGOPIGF-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.60
Rot. Bonds5

About 5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one

5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (PubChem CID 11582126) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
PubChem CID11582126
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Name5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC(CN(C)C)C2=O)ccc1F
InChIInChI=1S/C22H24FNO3S/c1-14-11-16(7-10-20(14)23)21-19(12-17(22(21)25)13-24(2)3)15-5-8-18(9-6-15)28(4,26)27/h5-11,17H,12-13H2,1-4H3
InChIKeyOBBWVSMEGOPIGF-UHFFFAOYSA-N
XLogP3.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11682175
L-776967
CID 9798392
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CID 9918457
2-(3,4-Difluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10521660
2-(3-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10830272
1-(4-(Methylsulfonyl)phenyl)-3-(piperidin-1-yl)propan-1-one
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2-[(E)-2-(4-Fluoro-phenyl)-vinyl]-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10832104
3-(Dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride
CID 20788690
Propiophenone, 4'-methylsulfonyl-3-piperidino-, hydrochloride
CID 214231
3-(Dimethylamino)-1-(4-(hexylsulfonyl)phenyl)propan-1-one
CID 44186303
3-(Dimethylamino)-1-(4-(hexylsulfonyl)-2,6-dimethylphenyl)propan-1-one
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Propiophenone, 2,2-dimethyl-3-(dimethylamino)-4'-(methylsulfonyl)-, hydrochloride
CID 103757

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (CID 11582126) is 5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is Cc1cc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC(CN(C)C)C2=O)ccc1F.
What is the InChIKey of 5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The InChIKey is OBBWVSMEGOPIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-14-11-16(7-10-20(14)23)21-19(12-17(22(21)25)13-24(2)3)15-5-8-18(9-6-15)28(4,26)27/h5-11,17H,12-13H2,1-4H3.
What are the key properties of 5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one has a molecular weight of 401.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 11582126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).