N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide

C24H28ClN2O7PS — CID 71952198

IUPACN-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOP(=O)(OCC)C(=C(NC(=O)c1ccccc1)C(=O)NC1CCS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClN2O7PS/c1-3-33-35(30,34-4-2)22(17-10-12-19(25)13-11-17)21(27-23(28)18-8-6-5-7-9-18)24(29)26-20-14-15-36(31,32)16-20/h5-13,20H,3-4,14-16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyXIIGNHGQZMOGOX-UHFFFAOYSA-N
MW554.99 g/mol
LogP4.01
Rot. Bonds10

About N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 71952198) has the molecular formula C24H28ClN2O7PS and a molecular weight of 554.99 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID71952198
Molecular FormulaC24H28ClN2O7PS
Molecular Weight554.99 g/mol
Exact Mass554.10
IUPAC NameN-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOP(=O)(OCC)C(=C(NC(=O)c1ccccc1)C(=O)NC1CCS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C24H28ClN2O7PS/c1-3-33-35(30,34-4-2)22(17-10-12-19(25)13-11-17)21(27-23(28)18-8-6-5-7-9-18)24(29)26-20-14-15-36(31,32)16-20/h5-13,20H,3-4,14-16H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyXIIGNHGQZMOGOX-UHFFFAOYSA-N
XLogP4.01
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.99
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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)-1-(4-chlorophenyl)sulfanyl-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 98092527
4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide
CID 42473109
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6185614
4-chloro-N-[(1S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-2-phenylethyl]benzamide
CID 31725806
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-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 2891941
2-(4-benzoylphenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 9318435
N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7345085
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide (CID 71952198) is N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide is CCOP(=O)(OCC)C(=C(NC(=O)c1ccccc1)C(=O)NC1CCS(=O)(=O)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XIIGNHGQZMOGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN2O7PS/c1-3-33-35(30,34-4-2)22(17-10-12-19(25)13-11-17)21(27-23(28)18-8-6-5-7-9-18)24(29)26-20-14-15-36(31,32)16-20/h5-13,20H,3-4,14-16H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 554.99 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-1-diethoxyphosphoryl-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 71952198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).