2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide

C32H21ClN4O7S2 — CID 19254541

About 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide

2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide (PubChem CID 19254541) has the molecular formula C32H21ClN4O7S2 and a molecular weight of 673.13 g/mol. Its IUPAC name is 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide
• PubChem CID: 19254541
• Molecular Formula: C32H21ClN4O7S2
• Molecular Weight: 673.13 g/mol
• Exact Mass: 672.05
• IUPAC Name: 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide
• SMILES: O=C(COc1ccc(Cl)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)Nc1cccc2ccccc12
• InChI: InChI=1S/C32H21ClN4O7S2/c33-17-8-13-23(44-15-24(38)34-22-7-3-5-16-4-1-2-6-20(16)22)21(14-17)25-26-28(45-29-27(25)46-32(41)35-29)31(40)36(30(26)39)18-9-11-19(12-10-18)37(42)43/h1-14,25-26,28H,15H2,(H,34,38)(H,35,41)/t25-,26-,28+/m0/s1
• InChIKey: MVUPTXNAURLOPQ-UNCTUWKVSA-N
• XLogP: 5.96
• TPSA: 151.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.13
LogP ≤ 5	5.96
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 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide (CID 19254541) is 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide is O=C(COc1ccc(Cl)cc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)Nc1cccc2ccccc12.

What is the InChIKey of 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide?

The InChIKey is MVUPTXNAURLOPQ-UNCTUWKVSA-N. The full InChI is InChI=1S/C32H21ClN4O7S2/c33-17-8-13-23(44-15-24(38)34-22-7-3-5-16-4-1-2-6-20(16)22)21(14-17)25-26-28(45-29-27(25)46-32(41)35-29)31(40)36(30(26)39)18-9-11-19(12-10-18)37(42)43/h1-14,25-26,28H,15H2,(H,34,38)(H,35,41)/t25-,26-,28+/m0/s1.

What are the key properties of 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide?

2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide has a molecular weight of 673.13 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(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]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 19254541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).