[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

C26H29NO4S — CID 4167850

IUPAC[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29NO4S/c1-20(2)18-27(19-21-14-16-24(17-15-21)31-32(3,29)30)26(28)25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,20,25H,18-19H2,1-3H3
InChIKeyQYOAEELTACJRDT-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.84
Rot. Bonds9

About [4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate

[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 4167850) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is [4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID4167850
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29NO4S/c1-20(2)18-27(19-21-14-16-24(17-15-21)31-32(3,29)30)26(28)25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,20,25H,18-19H2,1-3H3
InChIKeyQYOAEELTACJRDT-UHFFFAOYSA-N
XLogP4.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.84
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

[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[4-[[2-methylpropyl(2-phenylbutanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3368033
[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
CID 11891391
[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4182567
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4029221
[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
CID 4276600
[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate
CID 93110717
[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 5133124
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
[3-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019156

Frequently Asked Questions

What is the IUPAC name of [4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate (CID 4167850) is [4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is CC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is QYOAEELTACJRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-20(2)18-27(19-21-14-16-24(17-15-21)31-32(3,29)30)26(28)25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,20,25H,18-19H2,1-3H3.
What are the key properties of [4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate?
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 451.59 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4167850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).