[4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C23H20ClF2NO5S — CID 46135776

IUPAC[4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCC(=O)N(Cc1ccc(F)cc1)Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20ClF2NO5S/c1-31-15-23(28)27(13-16-2-5-19(25)6-3-16)14-17-12-18(24)4-11-22(17)32-33(29,30)21-9-7-20(26)8-10-21/h2-12H,13-15H2,1H3
InChIKeyIZEKRFQQOVMUKD-UHFFFAOYSA-N
MW495.93 g/mol
LogP4.56
Rot. Bonds9

About [4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 46135776) has the molecular formula C23H20ClF2NO5S and a molecular weight of 495.93 g/mol. Its IUPAC name is [4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID46135776
Molecular FormulaC23H20ClF2NO5S
Molecular Weight495.93 g/mol
Exact Mass495.07
IUPAC Name[4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCC(=O)N(Cc1ccc(F)cc1)Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20ClF2NO5S/c1-31-15-23(28)27(13-16-2-5-19(25)6-3-16)14-17-12-18(24)4-11-22(17)32-33(29,30)21-9-7-20(26)8-10-21/h2-12H,13-15H2,1H3
InChIKeyIZEKRFQQOVMUKD-UHFFFAOYSA-N
XLogP4.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135768
[4-chloro-2-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135765
[4-chloro-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135749
[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135313
[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83274413
[4-[[(3,5-dichlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3888304
[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93110757
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42812230
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4642457
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-methoxyacetamide
CID 3216958
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123
N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-methoxyacetamide
CID 1459994

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 46135776) is [4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is COCC(=O)N(Cc1ccc(F)cc1)Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is IZEKRFQQOVMUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2NO5S/c1-31-15-23(28)27(13-16-2-5-19(25)6-3-16)14-17-12-18(24)4-11-22(17)32-33(29,30)21-9-7-20(26)8-10-21/h2-12H,13-15H2,1H3.
What are the key properties of [4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 495.93 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46135776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).