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

C14H17NO3S — CID 3126681

IUPACN-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17NO3S/c1-11-2-4-12(5-3-11)6-7-14(16)15-13-8-9-19(17,18)10-13/h2-7,13H,8-10H2,1H3,(H,15,16)
InChIKeyGWSNXLDLNOSAOK-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.31
Rot. Bonds3

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

N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide (PubChem CID 3126681) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
PubChem CID3126681
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17NO3S/c1-11-2-4-12(5-3-11)6-7-14(16)15-13-8-9-19(17,18)10-13/h2-7,13H,8-10H2,1H3,(H,15,16)
InChIKeyGWSNXLDLNOSAOK-UHFFFAOYSA-N
XLogP1.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.31
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
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
(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-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907370
(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 17466276
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-methylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2923277
(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 18823216
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
(E)-N-(3,3-dimethylcyclopentyl)-3-(4-methylphenyl)prop-2-enamide
CID 114550368
(E)-3-[5-(4-chlorophenyl)thiophen-2-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42945686
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75831174

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide (CID 3126681) is N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is GWSNXLDLNOSAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-11-2-4-12(5-3-11)6-7-14(16)15-13-8-9-19(17,18)10-13/h2-7,13H,8-10H2,1H3,(H,15,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide?
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 279.36 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3126681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).