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

C21H21F2NO3S — CID 11697101

IUPAC2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCN(C)CC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C21H21F2NO3S/c1-24(2)12-15-10-19(13-4-6-18(7-5-13)28(3,26)27)20(21(15)25)14-8-16(22)11-17(23)9-14/h4-9,11,15H,10,12H2,1-3H3
InChIKeyIRBVOCLCJPYVOP-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.43
Rot. Bonds5

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

2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (PubChem CID 11697101) has the molecular formula C21H21F2NO3S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
PubChem CID11697101
Molecular FormulaC21H21F2NO3S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCN(C)CC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C21H21F2NO3S/c1-24(2)12-15-10-19(13-4-6-18(7-5-13)28(3,26)27)20(21(15)25)14-8-16(22)11-17(23)9-14/h4-9,11,15H,10,12H2,1-3H3
InChIKeyIRBVOCLCJPYVOP-UHFFFAOYSA-N
XLogP3.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (CID 11697101) is 2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is CN(C)CC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=O.
What is the InChIKey of 2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The InChIKey is IRBVOCLCJPYVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3S/c1-24(2)12-15-10-19(13-4-6-18(7-5-13)28(3,26)27)20(21(15)25)14-8-16(22)11-17(23)9-14/h4-9,11,15H,10,12H2,1-3H3.
What are the key properties of 2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one has a molecular weight of 405.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 11697101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).