N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide

C24H29F3N4O3S — CID 56836829

IUPACN-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCN(C)CC(Cc1cccc(C(F)(F)F)c1)c1cccc(OCCNS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C24H29F3N4O3S/c1-30(2)15-20(12-18-6-4-8-21(13-18)24(25,26)27)19-7-5-9-22(14-19)34-11-10-29-35(32,33)23-16-31(3)17-28-23/h4-9,13-14,16-17,20,29H,10-12,15H2,1-3H3
InChIKeyKQHLMNNUVYBWTO-UHFFFAOYSA-N
MW510.58 g/mol
LogP3.68
Rot. Bonds11

About N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56836829) has the molecular formula C24H29F3N4O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56836829
Molecular FormulaC24H29F3N4O3S
Molecular Weight510.58 g/mol
Exact Mass510.19
IUPAC NameN-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCN(C)CC(Cc1cccc(C(F)(F)F)c1)c1cccc(OCCNS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C24H29F3N4O3S/c1-30(2)15-20(12-18-6-4-8-21(13-18)24(25,26)27)19-7-5-9-22(14-19)34-11-10-29-35(32,33)23-16-31(3)17-28-23/h4-9,13-14,16-17,20,29H,10-12,15H2,1-3H3
InChIKeyKQHLMNNUVYBWTO-UHFFFAOYSA-N
XLogP3.68
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836591
N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide;hydrochloride
CID 141331525
N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
CID 141331523
N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
CID 141331524
3,4-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30366037
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]ethanesulfonamide
CID 30867214
1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]imidazole-4-sulfonamide
CID 97355094
7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 159552131
1-methyl-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]imidazole-4-sulfonamide
CID 166206509
N-[2-[[(3S,4S)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 71245618
N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide
CID 80506785
N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 56656029

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 56836829) is N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is CN(C)CC(Cc1cccc(C(F)(F)F)c1)c1cccc(OCCNS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is KQHLMNNUVYBWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3S/c1-30(2)15-20(12-18-6-4-8-21(13-18)24(25,26)27)19-7-5-9-22(14-19)34-11-10-29-35(32,33)23-16-31(3)17-28-23/h4-9,13-14,16-17,20,29H,10-12,15H2,1-3H3.
What are the key properties of N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 510.58 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56836829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).