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

C31H35BrN4O6S — CID 166172687

IUPACethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCBr)c1C
InChIInChI=1S/C31H35BrN4O6S/c1-4-41-30(38)17-27(26-10-11-28-31(21(26)3)33-34-36(28)14-6-5-13-32)22-8-7-20(2)23(15-22)18-35-19-24-16-25(37)9-12-29(24)42-43(35,39)40/h7-12,15-16,27,37H,4-6,13-14,17-19H2,1-3H3
InChIKeyZFRSMPSVWOWPBW-UHFFFAOYSA-N
MW671.61 g/mol
LogP5.65
Rot. Bonds11

About ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(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-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (PubChem CID 166172687) has the molecular formula C31H35BrN4O6S and a molecular weight of 671.61 g/mol. Its IUPAC name is ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
PubChem CID166172687
Molecular FormulaC31H35BrN4O6S
Molecular Weight671.61 g/mol
Exact Mass670.15
IUPAC Nameethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(O)ccc3OS2(=O)=O)c1)c1ccc2c(nnn2CCCCBr)c1C
InChIInChI=1S/C31H35BrN4O6S/c1-4-41-30(38)17-27(26-10-11-28-31(21(26)3)33-34-36(28)14-6-5-13-32)22-8-7-20(2)23(15-22)18-35-19-24-16-25(37)9-12-29(24)42-43(35,39)40/h7-12,15-16,27,37H,4-6,13-14,17-19H2,1-3H3
InChIKeyZFRSMPSVWOWPBW-UHFFFAOYSA-N
XLogP5.65
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.61
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(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-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate (CID 166172687) is ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(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-[(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-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(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-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate?
The InChIKey is ZFRSMPSVWOWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN4O6S/c1-4-41-30(38)17-27(26-10-11-28-31(21(26)3)33-34-36(28)14-6-5-13-32)22-8-7-20(2)23(15-22)18-35-19-24-16-25(37)9-12-29(24)42-43(35,39)40/h7-12,15-16,27,37H,4-6,13-14,17-19H2,1-3H3.
What are the key properties of ethyl 3-[1-(4-bromobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(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-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate has a molecular weight of 671.61 g/mol, XLogP of 5.65, 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-[(6-hydroxy-2,2-dioxo-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 166172687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).