N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C26H23ClN2O4S2 — CID 98092526

About N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 98092526) has the molecular formula C26H23ClN2O4S2 and a molecular weight of 527.07 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 98092526
• Molecular Formula: C26H23ClN2O4S2
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.08
• IUPAC Name: N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: O=C(N[C@@H]1CCS(=O)(=O)C1)/C(NC(=O)c1ccccc1)=C(/Sc1ccc(Cl)cc1)c1ccccc1
• InChI: InChI=1S/C26H23ClN2O4S2/c27-20-11-13-22(14-12-20)34-24(18-7-3-1-4-8-18)23(29-25(30)19-9-5-2-6-10-19)26(31)28-21-15-16-35(32,33)17-21/h1-14,21H,15-17H2,(H,28,31)(H,29,30)/b24-23-/t21-/m1/s1
• InChIKey: DSKRYGQITIHYLL-STYZJACHSA-N
• XLogP: 4.53
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of 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) is N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(N[C@@H]1CCS(=O)(=O)C1)/C(NC(=O)c1ccccc1)=C(/Sc1ccc(Cl)cc1)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is DSKRYGQITIHYLL-STYZJACHSA-N. The full InChI is InChI=1S/C26H23ClN2O4S2/c27-20-11-13-22(14-12-20)34-24(18-7-3-1-4-8-18)23(29-25(30)19-9-5-2-6-10-19)26(31)28-21-15-16-35(32,33)17-21/h1-14,21H,15-17H2,(H,28,31)(H,29,30)/b24-23-/t21-/m1/s1.

What are the key properties of N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 527.07 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 98092526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).