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

C21H22ClNO3S — CID 11582173

IUPAC2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCN(C)CC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C21H22ClNO3S/c1-23(2)13-16-12-19(14-7-9-18(10-8-14)27(3,25)26)20(21(16)24)15-5-4-6-17(22)11-15/h4-11,16H,12-13H2,1-3H3
InChIKeyDCLZIYVHLIJULG-UHFFFAOYSA-N
MW403.93 g/mol
LogP3.80
Rot. Bonds5

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

2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (PubChem CID 11582173) has the molecular formula C21H22ClNO3S and a molecular weight of 403.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
PubChem CID11582173
Molecular FormulaC21H22ClNO3S
Molecular Weight403.93 g/mol
Exact Mass403.10
IUPAC Name2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCN(C)CC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C21H22ClNO3S/c1-23(2)13-16-12-19(14-7-9-18(10-8-14)27(3,25)26)20(21(16)24)15-5-4-6-17(22)11-15/h4-11,16H,12-13H2,1-3H3
InChIKeyDCLZIYVHLIJULG-UHFFFAOYSA-N
XLogP3.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 53.80
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

2-(3,5-Dichloro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 9821264
2-(3-Chloro-4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10618802
1-(2-Chloro-4-(hexylsulfonyl)phenyl)-3-(dimethylamino)propan-1-one
CID 44186602
(3-chlorophenyl)-[(3S)-1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 26336246
5-[(Dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
CID 11531161
5-[(Dimethylamino)methyl]-2-(4-fluoro-3-methylphenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
CID 11582126
5-[(Dimethylamino)methyl]-3-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 11582944
5-[(Dimethylamino)methyl]-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
CID 11696732
2-(3,5-Difluorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
CID 11697101
3-(4-chloro-2-fluorophenyl)-3-(4-ethylsulfonylphenyl)-1-(1-methyl-2H-pyridin-3-yl)propan-1-one
CID 123201544
(E)-4-(3-chloro-4-fluorophenyl)-3-(4-methylsulfonylphenyl)pent-3-en-2-one
CID 141853510
(2Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(4-methylbenzenesulfonyl)prop-2-en-1-one
CID 5524010

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (CID 11582173) is 2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is CN(C)CC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The InChIKey is DCLZIYVHLIJULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3S/c1-23(2)13-16-12-19(14-7-9-18(10-8-14)27(3,25)26)20(21(16)24)15-5-4-6-17(22)11-15/h4-11,16H,12-13H2,1-3H3.
What are the key properties of 2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one has a molecular weight of 403.93 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[(dimethylamino)methyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 11582173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).