[4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate

C20H19F6NO5S — CID 3543741

IUPAC[4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO5S/c1-31-8-7-27(12-13-3-5-17(6-4-13)32-33(2,29)30)18(28)14-9-15(19(21,22)23)11-16(10-14)20(24,25)26/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyTVSHXEWEBLVPGW-UHFFFAOYSA-N
MW499.43 g/mol
LogP4.35
Rot. Bonds8

About [4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate

[4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3543741) has the molecular formula C20H19F6NO5S and a molecular weight of 499.43 g/mol. Its IUPAC name is [4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3543741
Molecular FormulaC20H19F6NO5S
Molecular Weight499.43 g/mol
Exact Mass499.09
IUPAC Name[4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO5S/c1-31-8-7-27(12-13-3-5-17(6-4-13)32-33(2,29)30)18(28)14-9-15(19(21,22)23)11-16(10-14)20(24,25)26/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyTVSHXEWEBLVPGW-UHFFFAOYSA-N
XLogP4.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 54.35
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-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3664211
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776024
[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5012510
[4-[[(3,5-dichlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3888304
[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4543503
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614
[4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5178759
[3-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4677746
[4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 4530183
[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660127
[4-[[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3683870
methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3307425

Frequently Asked Questions

What is the IUPAC name of [4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate (CID 3543741) is [4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate is COCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is TVSHXEWEBLVPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO5S/c1-31-8-7-27(12-13-3-5-17(6-4-13)32-33(2,29)30)18(28)14-9-15(19(21,22)23)11-16(10-14)20(24,25)26/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of [4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
[4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 499.43 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3543741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).