phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate

C25H23FN2O4S — CID 16562283

IUPACphenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3c3ccccc23)ccc1F
InChIInChI=1S/C25H23FN2O4S/c1-3-28(4-2)33(30,31)24-15-17(13-14-21(24)26)25(29)32-16-23-20-11-6-5-9-18(20)19-10-7-8-12-22(19)27-23/h5-15H,3-4,16H2,1-2H3
InChIKeyWLAIMOYYABYQBC-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.91
Rot. Bonds7

About phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate

phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 16562283) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Namephenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID16562283
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Namephenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3c3ccccc23)ccc1F
InChIInChI=1S/C25H23FN2O4S/c1-3-28(4-2)33(30,31)24-15-17(13-14-21(24)26)25(29)32-16-23-20-11-6-5-9-18(20)19-10-7-8-12-22(19)27-23/h5-15H,3-4,16H2,1-2H3
InChIKeyWLAIMOYYABYQBC-UHFFFAOYSA-N
XLogP4.91
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate
CID 2080193
6-(Morpholin-4-ylsulfonyl)-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3236234
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 3357104
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-methylquinoline-4-carboxylate
CID 3417426
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 4542778
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 4877661
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 4463112
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-methyl-4-quinolinecarboxylate
CID 1154399
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2432512
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] quinoline-2-carboxylate
CID 3685214
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 5004659
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
CID 5018704

Frequently Asked Questions

What is the IUPAC name of phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 16562283) is phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3c3ccccc23)ccc1F.
What is the InChIKey of phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is WLAIMOYYABYQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-3-28(4-2)33(30,31)24-15-17(13-14-21(24)26)25(29)32-16-23-20-11-6-5-9-18(20)19-10-7-8-12-22(19)27-23/h5-15H,3-4,16H2,1-2H3.
What are the key properties of phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 466.53 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-ylmethyl 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 16562283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).