[5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C29H32F4N2O4S — CID 83272746

IUPAC[5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCN(CC)c1ccc(CN(CC(C)C)C(=O)c2ccccc2F)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H32F4N2O4S/c1-5-34(6-2)23-15-14-21(19-35(18-20(3)4)28(36)25-12-7-8-13-26(25)30)27(17-23)39-40(37,38)24-11-9-10-22(16-24)29(31,32)33/h7-17,20H,5-6,18-19H2,1-4H3
InChIKeyNQRXXBCQLOLFQF-UHFFFAOYSA-N
MW580.64 g/mol
LogP6.76
Rot. Bonds11

About [5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 83272746) has the molecular formula C29H32F4N2O4S and a molecular weight of 580.64 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID83272746
Molecular FormulaC29H32F4N2O4S
Molecular Weight580.64 g/mol
Exact Mass580.20
IUPAC Name[5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCN(CC)c1ccc(CN(CC(C)C)C(=O)c2ccccc2F)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H32F4N2O4S/c1-5-34(6-2)23-15-14-21(19-35(18-20(3)4)28(36)25-12-7-8-13-26(25)30)27(17-23)39-40(37,38)24-11-9-10-22(16-24)29(31,32)33/h7-17,20H,5-6,18-19H2,1-4H3
InChIKeyNQRXXBCQLOLFQF-UHFFFAOYSA-N
XLogP6.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 56.76
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-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 83272746) is [5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CCN(CC)c1ccc(CN(CC(C)C)C(=O)c2ccccc2F)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is NQRXXBCQLOLFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N2O4S/c1-5-34(6-2)23-15-14-21(19-35(18-20(3)4)28(36)25-12-7-8-13-26(25)30)27(17-23)39-40(37,38)24-11-9-10-22(16-24)29(31,32)33/h7-17,20H,5-6,18-19H2,1-4H3.
What are the key properties of [5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 580.64 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[(2-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 83272746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).