[4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C26H23F3N2O5S2 — CID 5064565

IUPAC[4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C26H23F3N2O5S2/c1-18(2)31(37(32,33)24-10-3-6-20-7-5-15-30-25(20)24)17-19-11-13-22(14-12-19)36-38(34,35)23-9-4-8-21(16-23)26(27,28)29/h3-16,18H,17H2,1-2H3
InChIKeyIUQIQJKQAWRCBZ-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.62
Rot. Bonds8

About [4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 5064565) has the molecular formula C26H23F3N2O5S2 and a molecular weight of 564.61 g/mol. Its IUPAC name is [4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID5064565
Molecular FormulaC26H23F3N2O5S2
Molecular Weight564.61 g/mol
Exact Mass564.10
IUPAC Name[4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C26H23F3N2O5S2/c1-18(2)31(37(32,33)24-10-3-6-20-7-5-15-30-25(20)24)17-19-11-13-22(14-12-19)36-38(34,35)23-9-4-8-21(16-23)26(27,28)29/h3-16,18H,17H2,1-2H3
InChIKeyIUQIQJKQAWRCBZ-UHFFFAOYSA-N
XLogP5.62
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[[(2S)-butan-2-yl]-quinolin-8-ylsulfonylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 98366170
[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4648139
[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3626781
[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3462061
(4-pyridin-2-yloxyphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 24656913
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5210463
[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3937045
[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114
[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959259
[4-[[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 6148406
[4-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3664211
[4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4109789

Frequently Asked Questions

What is the IUPAC name of [4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 5064565) is [4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is IUQIQJKQAWRCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5S2/c1-18(2)31(37(32,33)24-10-3-6-20-7-5-15-30-25(20)24)17-19-11-13-22(14-12-19)36-38(34,35)23-9-4-8-21(16-23)26(27,28)29/h3-16,18H,17H2,1-2H3.
What are the key properties of [4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 564.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 5064565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).