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

C20H23ClFNO5S — CID 46135768

IUPAC[4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCC(=O)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1)CC(C)C
InChIInChI=1S/C20H23ClFNO5S/c1-14(2)11-23(20(24)13-27-3)12-15-10-16(21)4-9-19(15)28-29(25,26)18-7-5-17(22)6-8-18/h4-10,14H,11-13H2,1-3H3
InChIKeyXQKBAAZEJASPCU-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.88
Rot. Bonds9

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

[4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 46135768) has the molecular formula C20H23ClFNO5S and a molecular weight of 443.92 g/mol. Its IUPAC name is [4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID46135768
Molecular FormulaC20H23ClFNO5S
Molecular Weight443.92 g/mol
Exact Mass443.10
IUPAC Name[4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCC(=O)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1)CC(C)C
InChIInChI=1S/C20H23ClFNO5S/c1-14(2)11-23(20(24)13-27-3)12-15-10-16(21)4-9-19(15)28-29(25,26)18-7-5-17(22)6-8-18/h4-10,14H,11-13H2,1-3H3
InChIKeyXQKBAAZEJASPCU-UHFFFAOYSA-N
XLogP3.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.88
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-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135765
[4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135776
[4-chloro-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135721
[2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4575355
[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
[5-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5218582
[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 71955350
[4-chloro-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135749
[4-chloro-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42812115
[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 46135768) is [4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is COCC(=O)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1)CC(C)C.
What is the InChIKey of [4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is XQKBAAZEJASPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO5S/c1-14(2)11-23(20(24)13-27-3)12-15-10-16(21)4-9-19(15)28-29(25,26)18-7-5-17(22)6-8-18/h4-10,14H,11-13H2,1-3H3.
What are the key properties of [4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 443.92 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46135768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).