[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate

C23H31NO4S — CID 7237988

IUPAC[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
SMILESCCCC[C@@H](CC)C(=O)N(Cc1ccccc1)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C23H31NO4S/c1-4-6-12-21(5-2)23(25)24(17-19-10-8-7-9-11-19)18-20-13-15-22(16-14-20)28-29(3,26)27/h7-11,13-16,21H,4-6,12,17-18H2,1-3H3/t21-/m1/s1
InChIKeyANLRQIWAVHSJNL-OAQYLSRUSA-N
MW417.57 g/mol
LogP4.77
Rot. Bonds11

About [4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate

[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 7237988) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is [4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID7237988
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
SMILESCCCC[C@@H](CC)C(=O)N(Cc1ccccc1)Cc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C23H31NO4S/c1-4-6-12-21(5-2)23(25)24(17-19-10-8-7-9-11-19)18-20-13-15-22(16-14-20)28-29(3,26)27/h7-11,13-16,21H,4-6,12,17-18H2,1-3H3/t21-/m1/s1
InChIKeyANLRQIWAVHSJNL-OAQYLSRUSA-N
XLogP4.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 7127122
[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3655764
[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
CID 4276600
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42776962
[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019397
[4-[[butyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4264061
[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate
CID 3479508
[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
[4-[[2-methoxyethyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] methanesulfonate
CID 93110717
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
2-ethyl-N-(3-morpholin-4-ylpropyl)-N-[(4-phenylmethoxyphenyl)methyl]hexanamide
CID 42701112

Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate (CID 7237988) is [4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate is CCCC[C@@H](CC)C(=O)N(Cc1ccccc1)Cc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is ANLRQIWAVHSJNL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-4-6-12-21(5-2)23(25)24(17-19-10-8-7-9-11-19)18-20-13-15-22(16-14-20)28-29(3,26)27/h7-11,13-16,21H,4-6,12,17-18H2,1-3H3/t21-/m1/s1.
What are the key properties of [4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate?
[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 417.57 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7237988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).