3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide

C20H19ClFNO3S — CID 164636024

IUPAC3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)C(=Cc1ccc(Cl)cc1)c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H19ClFNO3S/c1-23(18-10-11-27(25,26)13-18)20(24)19(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-9,12,18H,10-11,13H2,1H3/t18-/m0/s1
InChIKeyRFIYWXMWDZIUFT-SFHVURJKSA-N
MW407.89 g/mol
LogP3.67
Rot. Bonds4

About 3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide

3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide (PubChem CID 164636024) has the molecular formula C20H19ClFNO3S and a molecular weight of 407.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide
PubChem CID164636024
Molecular FormulaC20H19ClFNO3S
Molecular Weight407.89 g/mol
Exact Mass407.08
IUPAC Name3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)C(=Cc1ccc(Cl)cc1)c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H19ClFNO3S/c1-23(18-10-11-27(25,26)13-18)20(24)19(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-9,12,18H,10-11,13H2,1H3/t18-/m0/s1
InChIKeyRFIYWXMWDZIUFT-SFHVURJKSA-N
XLogP3.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5233401
CID 5233401
CID 5904900
CID 5904900
CID 5784065
CID 5784065
CID 5881092
CID 5881092
CID 6063910
CID 6063910
CID 6298458
CID 6298458
CID 6459138
CID 6459138
CID 664975
CID 664975
CID 665750
CID 665750
CID 663907
CID 663907
CID 664102
CID 664102
CID 5820766
CID 5820766

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide (CID 164636024) is 3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide is CN(C(=O)C(=Cc1ccc(Cl)cc1)c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide?
The InChIKey is RFIYWXMWDZIUFT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19ClFNO3S/c1-23(18-10-11-27(25,26)13-18)20(24)19(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-9,12,18H,10-11,13H2,1H3/t18-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide?
3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide has a molecular weight of 407.89 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 164636024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).