[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

C20H24FNO4S — CID 5081603

IUPAC[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CC(C)C)C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C20H24FNO4S/c1-4-27(24,25)26-19-10-5-7-16(11-19)14-22(13-15(2)3)20(23)17-8-6-9-18(21)12-17/h5-12,15H,4,13-14H2,1-3H3
InChIKeyWHFJXAWSLZNENG-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.85
Rot. Bonds8

About [3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 5081603) has the molecular formula C20H24FNO4S and a molecular weight of 393.48 g/mol. Its IUPAC name is [3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID5081603
Molecular FormulaC20H24FNO4S
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Name[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CC(C)C)C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C20H24FNO4S/c1-4-27(24,25)26-19-10-5-7-16(11-19)14-22(13-15(2)3)20(23)17-8-6-9-18(21)12-17/h5-12,15H,4,13-14H2,1-3H3
InChIKeyWHFJXAWSLZNENG-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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

[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4581489
[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42775950
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4197526
[2-methoxy-5-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5101950
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712
[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4257803

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (CID 5081603) is [3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(CC(C)C)C(=O)c2cccc(F)c2)c1.
What is the InChIKey of [3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is WHFJXAWSLZNENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4S/c1-4-27(24,25)26-19-10-5-7-16(11-19)14-22(13-15(2)3)20(23)17-8-6-9-18(21)12-17/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of [3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 393.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 5081603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).