(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide

C20H20BrNO3S — CID 41027822

IUPAC(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20BrNO3S/c21-18-8-4-7-17(13-18)14-22(19-11-12-26(24,25)15-19)20(23)10-9-16-5-2-1-3-6-16/h1-10,13,19H,11-12,14-15H2/b10-9+/t19-/m0/s1
InChIKeyGPIHVVIEAMQCHJ-YXBWYFRISA-N
MW434.36 g/mol
LogP3.68
Rot. Bonds5

About (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide

(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide (PubChem CID 41027822) has the molecular formula C20H20BrNO3S and a molecular weight of 434.36 g/mol. Its IUPAC name is (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
PubChem CID41027822
Molecular FormulaC20H20BrNO3S
Molecular Weight434.36 g/mol
Exact Mass433.03
IUPAC Name(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20BrNO3S/c21-18-8-4-7-17(13-18)14-22(19-11-12-26(24,25)15-19)20(23)10-9-16-5-2-1-3-6-16/h1-10,13,19H,11-12,14-15H2/b10-9+/t19-/m0/s1
InChIKeyGPIHVVIEAMQCHJ-YXBWYFRISA-N
XLogP3.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 53.68
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-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 6586828
(E)-N-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 2045077
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
N-[(3-bromophenyl)methyl]-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3794085
N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 41027288
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 3794027
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 40944831
(E)-N-benzyl-N-(1,1-dioxothiolan-3-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enamide
CID 130273644

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide (CID 41027822) is (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
The InChIKey is GPIHVVIEAMQCHJ-YXBWYFRISA-N. The full InChI is InChI=1S/C20H20BrNO3S/c21-18-8-4-7-17(13-18)14-22(19-11-12-26(24,25)15-19)20(23)10-9-16-5-2-1-3-6-16/h1-10,13,19H,11-12,14-15H2/b10-9+/t19-/m0/s1.
What are the key properties of (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide?
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide has a molecular weight of 434.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 41027822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).