ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate

C45H46F3N3O9S — CID 166172807

About ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate

ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate (PubChem CID 166172807) has the molecular formula C45H46F3N3O9S and a molecular weight of 861.94 g/mol. Its IUPAC name is ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate
• PubChem CID: 166172807
• Molecular Formula: C45H46F3N3O9S
• Molecular Weight: 861.94 g/mol
• Exact Mass: 861.29
• IUPAC Name: ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(OCc4ccccc4)ccc3OS2(=O)=O)c1)c1ccc(NCC(CCO)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1C
• InChI: InChI=1S/C45H46F3N3O9S/c1-4-58-43(53)24-40(39-17-18-41(44(30(39)3)51(54)55)49-25-34(20-21-52)32-12-14-37(15-13-32)45(46,47)48)33-11-10-29(2)35(22-33)26-50-27-36-23-38(16-19-42(36)60-61(50,56)57)59-28-31-8-6-5-7-9-31/h5-19,22-23,34,40,49,52H,4,20-21,24-28H2,1-3H3
• InChIKey: QHCRNVSKMXIYQR-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 157.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.94
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate?

The IUPAC name of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate (CID 166172807) is ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate?

The canonical SMILES for ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(OCc4ccccc4)ccc3OS2(=O)=O)c1)c1ccc(NCC(CCO)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1C.

What is the InChIKey of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate?

The InChIKey is QHCRNVSKMXIYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F3N3O9S/c1-4-58-43(53)24-40(39-17-18-41(44(30(39)3)51(54)55)49-25-34(20-21-52)32-12-14-37(15-13-32)45(46,47)48)33-11-10-29(2)35(22-33)26-50-27-36-23-38(16-19-42(36)60-61(50,56)57)59-28-31-8-6-5-7-9-31/h5-19,22-23,34,40,49,52H,4,20-21,24-28H2,1-3H3.

What are the key properties of ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate?

ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate has a molecular weight of 861.94 g/mol, XLogP of 9.11, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[4-[[4-hydroxy-2-[4-(trifluoromethyl)phenyl]butyl]amino]-2-methyl-3-nitrophenyl]propanoate is sourced from PubChem (CID 166172807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).