ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate

C31H34BrFN4O6S — CID 166172716

About ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate

ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (PubChem CID 166172716) has the molecular formula C31H34BrFN4O6S and a molecular weight of 689.60 g/mol. Its IUPAC name is ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
• PubChem CID: 166172716
• Molecular Formula: C31H34BrFN4O6S
• Molecular Weight: 689.60 g/mol
• Exact Mass: 688.14
• IUPAC Name: ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(c1cc(F)c(C)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCBr)c1C
• InChI: InChI=1S/C31H34BrFN4O6S/c1-4-42-30(39)16-26(25-8-9-28-31(20(25)3)34-35-37(28)12-6-5-11-32)21-13-22(19(2)27(33)15-21)17-36-18-23-14-24(38)7-10-29(23)43-44(36,40)41/h7-10,13-15,26,38H,4-6,11-12,16-18H2,1-3H3
• InChIKey: WLNSGARDHXLFNX-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The IUPAC name of ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (CID 166172716) is ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1cc(F)c(C)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCBr)c1C.

What is the InChIKey of ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The InChIKey is WLNSGARDHXLFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrFN4O6S/c1-4-42-30(39)16-26(25-8-9-28-31(20(25)3)34-35-37(28)12-6-5-11-32)21-13-22(19(2)27(33)15-21)17-36-18-23-14-24(38)7-10-29(23)43-44(36,40)41/h7-10,13-15,26,38H,4-6,11-12,16-18H2,1-3H3.

What are the key properties of ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?

ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate has a molecular weight of 689.60 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-fluoro-5-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 166172716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).