[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C22H22F3NO4S — CID 71959259

IUPAC[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(C1CCC1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C1CC1
InChIInChI=1S/C22H22F3NO4S/c23-22(24,25)17-5-2-6-20(13-17)31(28,29)30-19-11-7-15(8-12-19)14-26(18-9-10-18)21(27)16-3-1-4-16/h2,5-8,11-13,16,18H,1,3-4,9-10,14H2
InChIKeyGTPDVRDNMUTXBC-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.76
Rot. Bonds7

About [4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 71959259) has the molecular formula C22H22F3NO4S and a molecular weight of 453.48 g/mol. Its IUPAC name is [4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID71959259
Molecular FormulaC22H22F3NO4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(C1CCC1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C1CC1
InChIInChI=1S/C22H22F3NO4S/c23-22(24,25)17-5-2-6-20(13-17)31(28,29)30-19-11-7-15(8-12-19)14-26(18-9-10-18)21(27)16-3-1-4-16/h2,5-8,11-13,16,18H,1,3-4,9-10,14H2
InChIKeyGTPDVRDNMUTXBC-UHFFFAOYSA-N
XLogP4.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.76
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-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3269757
[2-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956617
[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3462061
[4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4109789
[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3626781
[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-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3664211
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5210463
N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 27822863
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644
[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660127

Frequently Asked Questions

What is the IUPAC name of [4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 71959259) is [4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is O=C(C1CCC1)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C1CC1.
What is the InChIKey of [4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is GTPDVRDNMUTXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4S/c23-22(24,25)17-5-2-6-20(13-17)31(28,29)30-19-11-7-15(8-12-19)14-26(18-9-10-18)21(27)16-3-1-4-16/h2,5-8,11-13,16,18H,1,3-4,9-10,14H2.
What are the key properties of [4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 453.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 71959259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).