[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

C25H35FN2O4S — CID 93019397

IUPAC[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCC[C@@H](CC)C(=O)N(CCN(C)C)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H35FN2O4S/c1-5-7-8-21(6-2)25(29)28(18-17-27(3)4)19-20-9-13-23(14-10-20)32-33(30,31)24-15-11-22(26)12-16-24/h9-16,21H,5-8,17-19H2,1-4H3/t21-/m1/s1
InChIKeyTYVWPNTZWAGDOP-OAQYLSRUSA-N
MW478.63 g/mol
LogP4.70
Rot. Bonds13

About [4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 93019397) has the molecular formula C25H35FN2O4S and a molecular weight of 478.63 g/mol. Its IUPAC name is [4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID93019397
Molecular FormulaC25H35FN2O4S
Molecular Weight478.63 g/mol
Exact Mass478.23
IUPAC Name[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCC[C@@H](CC)C(=O)N(CCN(C)C)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H35FN2O4S/c1-5-7-8-21(6-2)25(29)28(18-17-27(3)4)19-20-9-13-23(14-10-20)32-33(30,31)24-15-11-22(26)12-16-24/h9-16,21H,5-8,17-19H2,1-4H3/t21-/m1/s1
InChIKeyTYVWPNTZWAGDOP-OAQYLSRUSA-N
XLogP4.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110922
[3-[[2-ethylhexanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601772
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[4-[[2-(dimethylamino)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110998
[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110999
[4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111008
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7237988
[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110892
[4-[[butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3356600
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4642457
[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4029221

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 93019397) is [4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCCC[C@@H](CC)C(=O)N(CCN(C)C)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is TYVWPNTZWAGDOP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H35FN2O4S/c1-5-7-8-21(6-2)25(29)28(18-17-27(3)4)19-20-9-13-23(14-10-20)32-33(30,31)24-15-11-22(26)12-16-24/h9-16,21H,5-8,17-19H2,1-4H3/t21-/m1/s1.
What are the key properties of [4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 478.63 g/mol, XLogP of 4.70, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 93019397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).