3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C13H14ClNO3S — CID 3108456

IUPAC3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClNO3S/c14-11-4-1-10(2-5-11)3-6-13(16)15-12-7-8-19(17,18)9-12/h1-6,12H,7-9H2,(H,15,16)
InChIKeyGAGSGKCTYQGRBD-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.66
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 3108456) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID3108456
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClNO3S/c14-11-4-1-10(2-5-11)3-6-13(16)15-12-7-8-19(17,18)9-12/h1-6,12H,7-9H2,(H,15,16)
InChIKeyGAGSGKCTYQGRBD-UHFFFAOYSA-N
XLogP1.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 108908483
(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42945686
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 17466276
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 110298713
(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 18823216
(E)-3-(4-chlorophenyl)-N-(3-methylcyclopentyl)prop-2-enamide
CID 14967663
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 3108456) is 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is GAGSGKCTYQGRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c14-11-4-1-10(2-5-11)3-6-13(16)15-12-7-8-19(17,18)9-12/h1-6,12H,7-9H2,(H,15,16).
What are the key properties of 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 299.78 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 3108456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).