[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C20H24FNO4S — CID 3571158

IUPAC[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(C)C
InChIInChI=1S/C20H24FNO4S/c1-4-5-20(23)22(15(2)3)14-16-6-10-18(11-7-16)26-27(24,25)19-12-8-17(21)9-13-19/h6-13,15H,4-5,14H2,1-3H3
InChIKeyHHXFBEAPAHUODE-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.13
Rot. Bonds8

About [4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3571158) has the molecular formula C20H24FNO4S and a molecular weight of 393.48 g/mol. Its IUPAC name is [4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3571158
Molecular FormulaC20H24FNO4S
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Name[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(C)C
InChIInChI=1S/C20H24FNO4S/c1-4-5-20(23)22(15(2)3)14-16-6-10-18(11-7-16)26-27(24,25)19-12-8-17(21)9-13-19/h6-13,15H,4-5,14H2,1-3H3
InChIKeyHHXFBEAPAHUODE-UHFFFAOYSA-N
XLogP4.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.13
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-[[3-cyclopentylpropanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3455567
[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3297621
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794
[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775837
[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4985494
[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952767
[4-[[(4-bromophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3275288
[4-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219274
[4-[[butan-2-yl-(3,4-dichlorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952770
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
CID 5040701

Frequently Asked Questions

What is the IUPAC name of [4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3571158) is [4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCCC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(C)C.
What is the InChIKey of [4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is HHXFBEAPAHUODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4S/c1-4-5-20(23)22(15(2)3)14-16-6-10-18(11-7-16)26-27(24,25)19-12-8-17(21)9-13-19/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of [4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 393.48 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3571158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).