[4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C25H22FN3O4S — CID 2569700

IUPAC[4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)Oc3ccc(N(C)S(=O)(=O)c4ccc(F)cc4)cc3)cc2)n1
InChIInChI=1S/C25H22FN3O4S/c1-17-16-18(2)29(27-17)22-8-4-19(5-9-22)25(30)33-23-12-10-21(11-13-23)28(3)34(31,32)24-14-6-20(26)7-15-24/h4-16H,1-3H3
InChIKeyAFWARJSLVCANQG-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.67
Rot. Bonds6

About [4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2569700) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2569700
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name[4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)Oc3ccc(N(C)S(=O)(=O)c4ccc(F)cc4)cc3)cc2)n1
InChIInChI=1S/C25H22FN3O4S/c1-17-16-18(2)29(27-17)22-8-4-19(5-9-22)25(30)33-23-12-10-21(11-13-23)28(3)34(31,32)24-14-6-20(26)7-15-24/h4-16H,1-3H3
InChIKeyAFWARJSLVCANQG-UHFFFAOYSA-N
XLogP4.67
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2710036
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
1,3-benzodioxol-5-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2669322
ethyl 4-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzoate
CID 138994554
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3,4-dimethoxybenzoate
CID 71904208
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 4813547
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 4-cyanobenzoate
CID 26203204
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
[4-(3,5-dimethylpyrazol-1-yl)phenyl] sulfamate
CID 22086549
4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide
CID 2078108
dimethyl 5-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]sulfamoyl]benzene-1,3-dicarboxylate
CID 138994558

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2569700) is [4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)Oc3ccc(N(C)S(=O)(=O)c4ccc(F)cc4)cc3)cc2)n1.
What is the InChIKey of [4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is AFWARJSLVCANQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-17-16-18(2)29(27-17)22-8-4-19(5-9-22)25(30)33-23-12-10-21(11-13-23)28(3)34(31,32)24-14-6-20(26)7-15-24/h4-16H,1-3H3.
What are the key properties of [4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 479.53 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)sulfonyl-methylamino]phenyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2569700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).