3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide

C16H20ClNO3S — CID 78789206

IUPAC3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)C=Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO3S/c1-2-9-18(15-8-10-22(20,21)12-15)16(19)7-6-13-4-3-5-14(17)11-13/h3-7,11,15H,2,8-10,12H2,1H3
InChIKeyNOHXLLRCIUDJQN-UHFFFAOYSA-N
MW341.86 g/mol
LogP2.78
Rot. Bonds5

About 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide

3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide (PubChem CID 78789206) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
PubChem CID78789206
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Name3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
SMILESCCCN(C(=O)C=Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO3S/c1-2-9-18(15-8-10-22(20,21)12-15)16(19)7-6-13-4-3-5-14(17)11-13/h3-7,11,15H,2,8-10,12H2,1H3
InChIKeyNOHXLLRCIUDJQN-UHFFFAOYSA-N
XLogP2.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
(E)-3-(3-chlorophenyl)-N-cyclopropyl-N-(2-hydroxyethyl)prop-2-enamide
CID 43577307
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78771470
(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide
CID 55330276
(E)-3-(3-cyanophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78869654
(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 40944831
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-3-(2,5-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylprop-2-enamide
CID 42929616
(E)-3-(3-chloro-4-methylphenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78837656
(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78837590

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The IUPAC name of 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide (CID 78789206) is 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide is CCCN(C(=O)C=Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
The InChIKey is NOHXLLRCIUDJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-2-9-18(15-8-10-22(20,21)12-15)16(19)7-6-13-4-3-5-14(17)11-13/h3-7,11,15H,2,8-10,12H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide?
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide has a molecular weight of 341.86 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 78789206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).