N-(3,4-dichlorophenyl)-2-[2-[(8S)-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 78579534

About N-(3,4-dichlorophenyl)-2-[2-[(8S)-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-[2-[(8S)-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 78579534) has the molecular formula C28H18Cl2N4O7S2 and a molecular weight of 657.51 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[2-[(8S)-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-[2-[(8S)-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: 78579534
• Molecular Formula: C28H18Cl2N4O7S2
• Molecular Weight: 657.51 g/mol
• Exact Mass: 656.00
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[2-[(8S)-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(COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H18Cl2N4O7S2/c29-17-10-5-13(11-18(17)30)31-20(35)12-41-19-4-2-1-3-16(19)21-22-24(42-25-23(21)43-28(38)32-25)27(37)33(26(22)36)14-6-8-15(9-7-14)34(39)40/h1-11,21-22,24H,12H2,(H,31,35)(H,32,38)/t21-,22?,24?/m1/s1
• InChIKey: UTMZMHISGPBNKR-ZLHNRXBCSA-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-[2-[(8S)-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-[2-[(8S)-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 78579534) is N-(3,4-dichlorophenyl)-2-[2-[(8S)-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-[2-[(8S)-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-[2-[(8S)-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(COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[2-[(8S)-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 UTMZMHISGPBNKR-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H18Cl2N4O7S2/c29-17-10-5-13(11-18(17)30)31-20(35)12-41-19-4-2-1-3-16(19)21-22-24(42-25-23(21)43-28(38)32-25)27(37)33(26(22)36)14-6-8-15(9-7-14)34(39)40/h1-11,21-22,24H,12H2,(H,31,35)(H,32,38)/t21-,22?,24?/m1/s1.

What are the key properties of N-(3,4-dichlorophenyl)-2-[2-[(8S)-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-[2-[(8S)-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-[2-[(8S)-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 78579534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).