[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate

C25H28FN5O8S — CID 24961256

IUPAC[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate
SMILESCC(=O)NS(=O)(=O)c1ccc(-n2nc(COC(=O)C(C)(C)CO[N+](=O)[O-])nc2Cc2cc(C)ccc2C)c(F)c1
InChIInChI=1S/C25H28FN5O8S/c1-15-6-7-16(2)18(10-15)11-23-27-22(13-38-24(33)25(4,5)14-39-31(34)35)28-30(23)21-9-8-19(12-20(21)26)40(36,37)29-17(3)32/h6-10,12H,11,13-14H2,1-5H3,(H,29,32)
InChIKeySQFSBWWEOKGYOA-UHFFFAOYSA-N
MW577.59 g/mol
LogP2.72
Rot. Bonds11

About [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate

[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate (PubChem CID 24961256) has the molecular formula C25H28FN5O8S and a molecular weight of 577.59 g/mol. Its IUPAC name is [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate.

Molecular Properties

Compound Name[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate
PubChem CID24961256
Molecular FormulaC25H28FN5O8S
Molecular Weight577.59 g/mol
Exact Mass577.16
IUPAC Name[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate
SMILESCC(=O)NS(=O)(=O)c1ccc(-n2nc(COC(=O)C(C)(C)CO[N+](=O)[O-])nc2Cc2cc(C)ccc2C)c(F)c1
InChIInChI=1S/C25H28FN5O8S/c1-15-6-7-16(2)18(10-15)11-23-27-22(13-38-24(33)25(4,5)14-39-31(34)35)28-30(23)21-9-8-19(12-20(21)26)40(36,37)29-17(3)32/h6-10,12H,11,13-14H2,1-5H3,(H,29,32)
InChIKeySQFSBWWEOKGYOA-UHFFFAOYSA-N
XLogP2.72
TPSA172.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate?
The IUPAC name of [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate (CID 24961256) is [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate.
What is the SMILES notation for [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate?
The canonical SMILES for [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate is CC(=O)NS(=O)(=O)c1ccc(-n2nc(COC(=O)C(C)(C)CO[N+](=O)[O-])nc2Cc2cc(C)ccc2C)c(F)c1.
What is the InChIKey of [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate?
The InChIKey is SQFSBWWEOKGYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O8S/c1-15-6-7-16(2)18(10-15)11-23-27-22(13-38-24(33)25(4,5)14-39-31(34)35)28-30(23)21-9-8-19(12-20(21)26)40(36,37)29-17(3)32/h6-10,12H,11,13-14H2,1-5H3,(H,29,32).
What are the key properties of [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate?
[1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate has a molecular weight of 577.59 g/mol, XLogP of 2.72, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate is sourced from PubChem (CID 24961256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).