[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate

C22H20FNO4S — CID 3553851

IUPAC[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccccc2)C(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C22H20FNO4S/c1-29(26,27)28-21-12-10-18(11-13-21)16-24(15-17-6-3-2-4-7-17)22(25)19-8-5-9-20(23)14-19/h2-14H,15-16H2,1H3
InChIKeyPJOTVEXHXVUCNJ-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.01
Rot. Bonds7

About [4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate

[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3553851) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is [4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3553851
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Name[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(Cc2ccccc2)C(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C22H20FNO4S/c1-29(26,27)28-21-12-10-18(11-13-21)16-24(15-17-6-3-2-4-7-17)22(25)19-8-5-9-20(23)14-19/h2-14H,15-16H2,1H3
InChIKeyPJOTVEXHXVUCNJ-UHFFFAOYSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate 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-[[(4-fluorophenyl)methyl-(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 4214395
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
N-benzyl-3-fluoro-N-propylbenzamide
CID 134028425
[4-[[benzyl-(4-methyl-3-nitrobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3563140
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4283471
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
CID 46135490
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614

Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate (CID 3553851) is [4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CN(Cc2ccccc2)C(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is PJOTVEXHXVUCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-29(26,27)28-21-12-10-18(11-13-21)16-24(15-17-6-3-2-4-7-17)22(25)19-8-5-9-20(23)14-19/h2-14H,15-16H2,1H3.
What are the key properties of [4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate?
[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 413.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3553851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).