[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate

C22H20FNO4S — CID 7923671

IUPAC[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccccc3F)cc2)cc1C
InChIInChI=1S/C22H20FNO4S/c1-15-8-13-19(14-16(15)2)29(26,27)24(3)17-9-11-18(12-10-17)28-22(25)20-6-4-5-7-21(20)23/h4-14H,1-3H3
InChIKeyFHZAFBUSEHKYLZ-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.49
Rot. Bonds5

About [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate

[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate (PubChem CID 7923671) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
PubChem CID7923671
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccccc3F)cc2)cc1C
InChIInChI=1S/C22H20FNO4S/c1-15-8-13-19(14-16(15)2)29(26,27)24(3)17-9-11-18(12-10-17)28-22(25)20-6-4-5-7-21(20)23/h4-14H,1-3H3
InChIKeyFHZAFBUSEHKYLZ-UHFFFAOYSA-N
XLogP4.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2,3-dimethylbenzoate
CID 71904195
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4813581
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
CID 16775125
phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 8765368
(4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2710036
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-(4-cyanophenoxy)propanoate
CID 16550953
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
N-(4-aminophenyl)-N,3,4-trimethylbenzenesulfonamide
CID 28941396
[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088157

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate (CID 7923671) is [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate is Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccccc3F)cc2)cc1C.
What is the InChIKey of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate?
The InChIKey is FHZAFBUSEHKYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-15-8-13-19(14-16(15)2)29(26,27)24(3)17-9-11-18(12-10-17)28-22(25)20-6-4-5-7-21(20)23/h4-14H,1-3H3.
What are the key properties of [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate?
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate has a molecular weight of 413.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 7923671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).