[3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C24H23F4NO5S2 — CID 4592422

IUPAC[3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23F4NO5S2/c1-17(2)15-29(35(30,31)22-11-9-20(25)10-12-22)16-18-5-3-7-21(13-18)34-36(32,33)23-8-4-6-19(14-23)24(26,27)28/h3-14,17H,15-16H2,1-2H3
InChIKeyGGTSSHJARVMTRN-UHFFFAOYSA-N
MW545.58 g/mol
LogP5.46
Rot. Bonds9

About [3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4592422) has the molecular formula C24H23F4NO5S2 and a molecular weight of 545.58 g/mol. Its IUPAC name is [3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4592422
Molecular FormulaC24H23F4NO5S2
Molecular Weight545.58 g/mol
Exact Mass545.10
IUPAC Name[3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23F4NO5S2/c1-17(2)15-29(35(30,31)22-11-9-20(25)10-12-22)16-18-5-3-7-21(13-18)34-36(32,33)23-8-4-6-19(14-23)24(26,27)28/h3-14,17H,15-16H2,1-2H3
InChIKeyGGTSSHJARVMTRN-UHFFFAOYSA-N
XLogP5.46
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 55.46
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

[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4299123
[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4648139
[3-[[(4-tert-butylphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196566
[3-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019156
[3-[[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4196487
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4258329
[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114
[3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601939
[3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3576260
[3-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 6005597
[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4113114
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4078062

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4592422) is [3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)CN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is GGTSSHJARVMTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO5S2/c1-17(2)15-29(35(30,31)22-11-9-20(25)10-12-22)16-18-5-3-7-21(13-18)34-36(32,33)23-8-4-6-19(14-23)24(26,27)28/h3-14,17H,15-16H2,1-2H3.
What are the key properties of [3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 545.58 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4592422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).