N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide

C23H22ClN3O4S2 — CID 19251199

About N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide

N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide (PubChem CID 19251199) has the molecular formula C23H22ClN3O4S2 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide
• PubChem CID: 19251199
• Molecular Formula: C23H22ClN3O4S2
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.07
• IUPAC Name: N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide
• SMILES: CC1(C)c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(CC(=O)Nc5ccc(Cl)cc5)C(=O)C34)C21
• InChI: InChI=1S/C23H22ClN3O4S2/c1-23(2)16-11-7-12(17(16)32-19-18(23)33-22(31)26-19)15-14(11)20(29)27(21(15)30)8-13(28)25-10-5-3-9(24)4-6-10/h3-6,11-12,14-17H,7-8H2,1-2H3,(H,25,28)(H,26,31)
• InChIKey: DKFGAYHDYXEGOX-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 99.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide (CID 19251199) is N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide is CC1(C)c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(CC(=O)Nc5ccc(Cl)cc5)C(=O)C34)C21.

What is the InChIKey of N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide?

The InChIKey is DKFGAYHDYXEGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S2/c1-23(2)16-11-7-12(17(16)32-19-18(23)33-22(31)26-19)15-14(11)20(29)27(21(15)30)8-13(28)25-10-5-3-9(24)4-6-10/h3-6,11-12,14-17H,7-8H2,1-2H3,(H,25,28)(H,26,31).

What are the key properties of N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide?

N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide has a molecular weight of 504.03 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-(9,9-dimethyl-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)acetamide is sourced from PubChem (CID 19251199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).