[2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C23H30FNO5S — CID 4575355

IUPAC[2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)CC(C)C
InChIInChI=1S/C23H30FNO5S/c1-5-6-7-23(26)25(15-17(2)3)16-18-8-13-21(29-4)22(14-18)30-31(27,28)20-11-9-19(24)10-12-20/h8-14,17H,5-7,15-16H2,1-4H3
InChIKeyJKFCAFWYZOYYKJ-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.78
Rot. Bonds11

About [2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4575355) has the molecular formula C23H30FNO5S and a molecular weight of 451.56 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4575355
Molecular FormulaC23H30FNO5S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name[2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)CC(C)C
InChIInChI=1S/C23H30FNO5S/c1-5-6-7-23(26)25(15-17(2)3)16-18-8-13-21(29-4)22(14-18)30-31(27,28)20-11-9-19(24)10-12-20/h8-14,17H,5-7,15-16H2,1-4H3
InChIKeyJKFCAFWYZOYYKJ-UHFFFAOYSA-N
XLogP4.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.78
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

[5-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5218582
[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135313
[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93110757
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 42664941
[5-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93302021
[5-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135402
[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272
[5-[[[(2R)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 98229766
[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956885

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4575355) is [2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCCCC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)CC(C)C.
What is the InChIKey of [2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is JKFCAFWYZOYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO5S/c1-5-6-7-23(26)25(15-17(2)3)16-18-8-13-21(29-4)22(14-18)30-31(27,28)20-11-9-19(24)10-12-20/h8-14,17H,5-7,15-16H2,1-4H3.
What are the key properties of [2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 451.56 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4575355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).