N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide

C21H27F3N2O4S — CID 70467792

IUPACN-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide
SMILESCC(Cc1ccc(OCCNS(C)(=O)=O)cc1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O4S/c1-15(25-14-20(27)17-4-3-5-18(13-17)21(22,23)24)12-16-6-8-19(9-7-16)30-11-10-26-31(2,28)29/h3-9,13,15,20,25-27H,10-12,14H2,1-2H3
InChIKeyRKGWORIEQJTXNE-UHFFFAOYSA-N
MW460.52 g/mol
LogP2.89
Rot. Bonds11

About N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide

N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide (PubChem CID 70467792) has the molecular formula C21H27F3N2O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide
PubChem CID70467792
Molecular FormulaC21H27F3N2O4S
Molecular Weight460.52 g/mol
Exact Mass460.16
IUPAC NameN-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide
SMILESCC(Cc1ccc(OCCNS(C)(=O)=O)cc1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O4S/c1-15(25-14-20(27)17-4-3-5-18(13-17)21(22,23)24)12-16-6-8-19(9-7-16)30-11-10-26-31(2,28)29/h3-9,13,15,20,25-27H,10-12,14H2,1-2H3
InChIKeyRKGWORIEQJTXNE-UHFFFAOYSA-N
XLogP2.89
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide 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

2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70468055
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenol
CID 70485756
2-[1-[4-(aminomethyl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70554567
2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride
CID 70468581
2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
CID 70534879
1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide
CID 70468513
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467
(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid
CID 67790270
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate
CID 88732801
2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522708
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide (CID 70467792) is N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide is CC(Cc1ccc(OCCNS(C)(=O)=O)cc1)NCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide?
The InChIKey is RKGWORIEQJTXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O4S/c1-15(25-14-20(27)17-4-3-5-18(13-17)21(22,23)24)12-16-6-8-19(9-7-16)30-11-10-26-31(2,28)29/h3-9,13,15,20,25-27H,10-12,14H2,1-2H3.
What are the key properties of N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide?
N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide has a molecular weight of 460.52 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 70467792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).