N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide

C21H23NO4S — CID 7123214

IUPACN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23NO4S/c1-2-13-26-20-10-8-18(9-11-20)21(23)22(15-17-6-4-3-5-7-17)19-12-14-27(24,25)16-19/h2-11,19H,1,12-16H2/t19-/m0/s1
InChIKeyLIFMAXSTPAJAMG-IBGZPJMESA-N
MW385.49 g/mol
LogP3.08
Rot. Bonds7

About N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide (PubChem CID 7123214) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
PubChem CID7123214
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H23NO4S/c1-2-13-26-20-10-8-18(9-11-20)21(23)22(15-17-6-4-3-5-7-17)19-12-14-27(24,25)16-19/h2-11,19H,1,12-16H2/t19-/m0/s1
InChIKeyLIFMAXSTPAJAMG-IBGZPJMESA-N
XLogP3.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 3608153
N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
CID 18818019
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]-4-prop-2-enoxybenzamide
CID 7123375
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-prop-2-enoxybenzamide
CID 40643231
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide
CID 35125738
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide (CID 7123214) is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide?
The InChIKey is LIFMAXSTPAJAMG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO4S/c1-2-13-26-20-10-8-18(9-11-20)21(23)22(15-17-6-4-3-5-7-17)19-12-14-27(24,25)16-19/h2-11,19H,1,12-16H2/t19-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide?
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide has a molecular weight of 385.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 7123214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).