1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate

C23H27FN2O6S2 — CID 175175281

IUPAC1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OS(=O)(=O)C(C)c2c(C(C)C)cc(C#N)c(F)c2C(C)C)c1
InChIInChI=1S/C23H27FN2O6S2/c1-13(2)19-11-17(12-25)22(24)20(14(3)4)21(19)15(5)34(30,31)32-23(27)16-8-7-9-18(10-16)33(28,29)26-6/h7-11,13-15,26H,1-6H3
InChIKeyAXFGPDCFEVKGOQ-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.10
Rot. Bonds8

About 1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate

1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate (PubChem CID 175175281) has the molecular formula C23H27FN2O6S2 and a molecular weight of 510.61 g/mol. Its IUPAC name is 1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate
PubChem CID175175281
Molecular FormulaC23H27FN2O6S2
Molecular Weight510.61 g/mol
Exact Mass510.13
IUPAC Name1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OS(=O)(=O)C(C)c2c(C(C)C)cc(C#N)c(F)c2C(C)C)c1
InChIInChI=1S/C23H27FN2O6S2/c1-13(2)19-11-17(12-25)22(24)20(14(3)4)21(19)15(5)34(30,31)32-23(27)16-8-7-9-18(10-16)33(28,29)26-6/h7-11,13-15,26H,1-6H3
InChIKeyAXFGPDCFEVKGOQ-UHFFFAOYSA-N
XLogP4.10
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320779
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320873
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2417052
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605666
4-cyano-3-fluoro-N-methylbenzenesulfonamide
CID 126776790
methyl 3-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]benzoate
CID 99582827
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8940397
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 8744276
3-(methylsulfamoyl)-N-[2-(2-propan-2-ylphenoxy)ethyl]benzamide
CID 99116231
cyclohexyl 3-(methylsulfamoyl)benzoate
CID 78840543

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate?
The IUPAC name of 1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate (CID 175175281) is 1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for 1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate?
The canonical SMILES for 1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OS(=O)(=O)C(C)c2c(C(C)C)cc(C#N)c(F)c2C(C)C)c1.
What is the InChIKey of 1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate?
The InChIKey is AXFGPDCFEVKGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O6S2/c1-13(2)19-11-17(12-25)22(24)20(14(3)4)21(19)15(5)34(30,31)32-23(27)16-8-7-9-18(10-16)33(28,29)26-6/h7-11,13-15,26H,1-6H3.
What are the key properties of 1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate?
1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate has a molecular weight of 510.61 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]ethylsulfonyl 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 175175281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).