[2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate

C17H18FNO4S — CID 42811539

IUPAC[2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
SMILESCC(=O)N(Cc1ccc(F)cc1)Cc1ccccc1OS(C)(=O)=O
InChIInChI=1S/C17H18FNO4S/c1-13(20)19(11-14-7-9-16(18)10-8-14)12-15-5-3-4-6-17(15)23-24(2,21)22/h3-10H,11-12H2,1-2H3
InChIKeyNPXWXXVQBSNEQQ-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.71
Rot. Bonds6

About [2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate

[2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 42811539) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
PubChem CID42811539
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name[2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
SMILESCC(=O)N(Cc1ccc(F)cc1)Cc1ccccc1OS(C)(=O)=O
InChIInChI=1S/C17H18FNO4S/c1-13(20)19(11-14-7-9-16(18)10-8-14)12-15-5-3-4-6-17(15)23-24(2,21)22/h3-10H,11-12H2,1-2H3
InChIKeyNPXWXXVQBSNEQQ-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-({2-Chloro-N-[(4-fluorophenyl)methyl]acetamido}methyl)phenyl ethane-1-sulfonate
CID 46110965
N-benzyl orthofluorophenoxy acetamide
CID 129729754
3-{[2-Methyl-N-(2-methylpropyl)propanamido]methyl}phenyl 4-fluorobenzene-1-sulfonate
CID 4295561
[2-[[(4-Fluorophenyl)methyl-(2-methylpropanoyl)amino]methyl]phenyl] ethanesulfonate
CID 8075031
2-({N-[(4-Fluorophenyl)methyl]-3,3-dimethylbutanamido}methyl)phenyl ethane-1-sulfonate
CID 8075032
[2-[[(2-Methoxyacetyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 8075045
[2-[[Ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
CID 8075196
[2-[[(4-Fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 8075367
[2-[[Cyclobutanecarbonyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 8075384
[2-[[(3-Fluorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 8075607
[2-[[(4-Fluorophenyl)methyl-(2-methylpropanoyl)amino]methyl]phenyl] methanesulfonate
CID 8075712
[2-[[Cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate
CID 8075715

Frequently Asked Questions

What is the IUPAC name of [2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate (CID 42811539) is [2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate is CC(=O)N(Cc1ccc(F)cc1)Cc1ccccc1OS(C)(=O)=O.
What is the InChIKey of [2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is NPXWXXVQBSNEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-13(20)19(11-14-7-9-16(18)10-8-14)12-15-5-3-4-6-17(15)23-24(2,21)22/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate?
[2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 351.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42811539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).