[2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C23H27F3N2O5S — CID 97038143

IUPAC[2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)NC(=O)N(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CCCO1
InChIInChI=1S/C23H27F3N2O5S/c1-16(2)27-22(29)28(15-19-9-6-12-32-19)14-17-7-3-4-11-21(17)33-34(30,31)20-10-5-8-18(13-20)23(24,25)26/h3-5,7-8,10-11,13,16,19H,6,9,12,14-15H2,1-2H3,(H,27,29)/t19-/m0/s1
InChIKeyQPICBABOUDJHFF-IBGZPJMESA-N
MW500.54 g/mol
LogP4.57
Rot. Bonds8

About [2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 97038143) has the molecular formula C23H27F3N2O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is [2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID97038143
Molecular FormulaC23H27F3N2O5S
Molecular Weight500.54 g/mol
Exact Mass500.16
IUPAC Name[2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)NC(=O)N(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CCCO1
InChIInChI=1S/C23H27F3N2O5S/c1-16(2)27-22(29)28(15-19-9-6-12-32-19)14-17-7-3-4-11-21(17)33-34(30,31)20-10-5-8-18(13-20)23(24,25)26/h3-5,7-8,10-11,13,16,19H,6,9,12,14-15H2,1-2H3,(H,27,29)/t19-/m0/s1
InChIKeyQPICBABOUDJHFF-IBGZPJMESA-N
XLogP4.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate with MolForge

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Related Compounds

[2-methoxy-5-[[[(2R)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98260038
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955664
[2-[[(2-chlorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98442754
[2-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956617
[2-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956619
[4-chloro-2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304499
[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959632
[2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93301803
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955645
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956245
1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 24712063

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 97038143) is [2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)NC(=O)N(Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H]1CCCO1.
What is the InChIKey of [2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is QPICBABOUDJHFF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F3N2O5S/c1-16(2)27-22(29)28(15-19-9-6-12-32-19)14-17-7-3-4-11-21(17)33-34(30,31)20-10-5-8-18(13-20)23(24,25)26/h3-5,7-8,10-11,13,16,19H,6,9,12,14-15H2,1-2H3,(H,27,29)/t19-/m0/s1.
What are the key properties of [2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 500.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 97038143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).