N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide

C28H18Cl2N4O7S2 — CID 19254453

About N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide

N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 19254453) has the molecular formula C28H18Cl2N4O7S2 and a molecular weight of 657.51 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• PubChem CID: 19254453
• Molecular Formula: C28H18Cl2N4O7S2
• Molecular Weight: 657.51 g/mol
• Exact Mass: 656.00
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• SMILES: O=C(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H18Cl2N4O7S2/c29-18-10-3-14(11-19(18)30)31-20(35)12-41-17-8-1-13(2-9-17)21-22-24(42-25-23(21)43-28(38)32-25)27(37)33(26(22)36)15-4-6-16(7-5-15)34(39)40/h1-11,21-22,24H,12H2,(H,31,35)(H,32,38)/t21-,22-,24+/m0/s1
• InChIKey: NYCQFROHGZIZBB-WPFOTENUSA-N
• XLogP: 5.46
• TPSA: 151.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.51
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 19254453) is N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is O=C(COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The InChIKey is NYCQFROHGZIZBB-WPFOTENUSA-N. The full InChI is InChI=1S/C28H18Cl2N4O7S2/c29-18-10-3-14(11-19(18)30)31-20(35)12-41-17-8-1-13(2-9-17)21-22-24(42-25-23(21)43-28(38)32-25)27(37)33(26(22)36)15-4-6-16(7-5-15)34(39)40/h1-11,21-22,24H,12H2,(H,31,35)(H,32,38)/t21-,22-,24+/m0/s1.

What are the key properties of N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 657.51 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 19254453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).