N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C23H26N2O4S — CID 2891941

IUPACN-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H26N2O4S/c1-16(2)18-10-8-17(9-11-18)14-21(25-22(26)19-6-4-3-5-7-19)23(27)24-20-12-13-30(28,29)15-20/h3-11,14,16,20H,12-13,15H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyWEMBHQRAKVGPRM-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.88
Rot. Bonds6

About N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 2891941) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
PubChem CID2891941
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H26N2O4S/c1-16(2)18-10-8-17(9-11-18)14-21(25-22(26)19-6-4-3-5-7-19)23(27)24-20-12-13-30(28,29)15-20/h3-11,14,16,20H,12-13,15H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyWEMBHQRAKVGPRM-UHFFFAOYSA-N
XLogP2.88
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2274200
N-[(E)-3-(methylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 1284675
N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7345085
N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
CID 6519275
N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 98143760
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(Z)-3-oxo-3-piperidin-1-yl-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2274262
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 110298713
N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 98092527
N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 98092526
N-[(Z)-3-[(1,1-dioxothiolan-3-yl)amino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6514490

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 2891941) is N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CC(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is WEMBHQRAKVGPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-16(2)18-10-8-17(9-11-18)14-21(25-22(26)19-6-4-3-5-7-19)23(27)24-20-12-13-30(28,29)15-20/h3-11,14,16,20H,12-13,15H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 426.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 2891941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).