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

C14H16ClNO3S — CID 6594755

IUPAC(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO3S/c1-16(13-8-9-20(18,19)10-13)14(17)7-4-11-2-5-12(15)6-3-11/h2-7,13H,8-10H2,1H3/b7-4+/t13-/m0/s1
InChIKeyPSJNFAYVAYWSCL-LVDDQXARSA-N
MW313.81 g/mol
LogP2.00
Rot. Bonds3

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

(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide (PubChem CID 6594755) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
PubChem CID6594755
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClNO3S/c1-16(13-8-9-20(18,19)10-13)14(17)7-4-11-2-5-12(15)6-3-11/h2-7,13H,8-10H2,1H3/b7-4+/t13-/m0/s1
InChIKeyPSJNFAYVAYWSCL-LVDDQXARSA-N
XLogP2.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.00
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)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6180229
3-(4-chlorophenyl)-N-cyclohexyl-N-methylprop-2-enamide
CID 692470
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 42893938
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 18880205
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 51238375
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide (CID 6594755) is (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide?
The InChIKey is PSJNFAYVAYWSCL-LVDDQXARSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-16(13-8-9-20(18,19)10-13)14(17)7-4-11-2-5-12(15)6-3-11/h2-7,13H,8-10H2,1H3/b7-4+/t13-/m0/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide has a molecular weight of 313.81 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 6594755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).