[5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C28H30F4N2O4S — CID 83272898

IUPAC[5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCN(CC)c1ccc(CN(C(=O)c2cccc(F)c2)C(C)C)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H30F4N2O4S/c1-5-33(6-2)24-14-13-21(18-34(19(3)4)27(35)20-9-7-11-23(29)15-20)26(17-24)38-39(36,37)25-12-8-10-22(16-25)28(30,31)32/h7-17,19H,5-6,18H2,1-4H3
InChIKeyWRGMSOGLDZAEGY-UHFFFAOYSA-N
MW566.62 g/mol
LogP6.51
Rot. Bonds10

About [5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 83272898) has the molecular formula C28H30F4N2O4S and a molecular weight of 566.62 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID83272898
Molecular FormulaC28H30F4N2O4S
Molecular Weight566.62 g/mol
Exact Mass566.19
IUPAC Name[5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCN(CC)c1ccc(CN(C(=O)c2cccc(F)c2)C(C)C)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H30F4N2O4S/c1-5-33(6-2)24-14-13-21(18-34(19(3)4)27(35)20-9-7-11-23(29)15-20)26(17-24)38-39(36,37)25-12-8-10-22(16-25)28(30,31)32/h7-17,19H,5-6,18H2,1-4H3
InChIKeyWRGMSOGLDZAEGY-UHFFFAOYSA-N
XLogP6.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 83272898) is [5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CCN(CC)c1ccc(CN(C(=O)c2cccc(F)c2)C(C)C)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is WRGMSOGLDZAEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N2O4S/c1-5-33(6-2)24-14-13-21(18-34(19(3)4)27(35)20-9-7-11-23(29)15-20)26(17-24)38-39(36,37)25-12-8-10-22(16-25)28(30,31)32/h7-17,19H,5-6,18H2,1-4H3.
What are the key properties of [5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 566.62 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[(3-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 83272898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).