N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

C25H31ClFN3O2S — CID 158918222

IUPACN-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
SMILESCCNC1CCc2ccc(CCS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccc(F)cc1.Cl
InChIInChI=1S/C25H30FN3O2S.ClH/c1-3-27-24-11-8-20-7-4-19(12-13-32(30,31)25-16-29(2)17-28-25)14-22(20)23(24)15-18-5-9-21(26)10-6-18;/h4-7,9-10,14,16-17,23-24,27H,3,8,11-13,15H2,1-2H3;1H
InChIKeyIFHFWQLGSZIQOI-UHFFFAOYSA-N
MW492.06 g/mol
LogP4.25
Rot. Bonds8

About N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride (PubChem CID 158918222) has the molecular formula C25H31ClFN3O2S and a molecular weight of 492.06 g/mol. Its IUPAC name is N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride.

Molecular Properties

Compound NameN-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
PubChem CID158918222
Molecular FormulaC25H31ClFN3O2S
Molecular Weight492.06 g/mol
Exact Mass491.18
IUPAC NameN-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
SMILESCCNC1CCc2ccc(CCS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccc(F)cc1.Cl
InChIInChI=1S/C25H30FN3O2S.ClH/c1-3-27-24-11-8-20-7-4-19(12-13-32(30,31)25-16-29(2)17-28-25)14-22(20)23(24)15-18-5-9-21(26)10-6-18;/h4-7,9-10,14,16-17,23-24,27H,3,8,11-13,15H2,1-2H3;1H
InChIKeyIFHFWQLGSZIQOI-UHFFFAOYSA-N
XLogP4.25
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-(1-methylimidazol-4-yl)sulfonylpropoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 159552131
1-benzyl-7-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 158340408
1-cyclopropyl-N-[3-[8-[(3,4-difluorophenyl)methyl]-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propyl]methanesulfonamide
CID 59547733
1-[(3,4-difluorophenyl)methyl]-N-ethyl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine;2,2,2-trifluoroacetic acid
CID 158129859
4-[3-[[8-[(3,4-dichlorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole
CID 161188364
N-[2-[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656167
N-[2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 56656544
4-[3-[[7-(azetidin-1-yl)-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]propylsulfonyl]-1-methylimidazole;hydrochloride
CID 160821680
1-benzyl-7-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 159439876
N-[[(2S,3S)-3-benzyl-6-fluoro-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 56837077
7-(3-aminopropyl)-1-[(2-chlorophenyl)methyl]-N-ethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 68513912
N-[(3-benzyl-6-fluoro-2-propyl-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylimidazole-4-sulfonamide
CID 162033807

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The IUPAC name of N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride (CID 158918222) is N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride.
What is the SMILES notation for N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The canonical SMILES for N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride is CCNC1CCc2ccc(CCS(=O)(=O)c3cn(C)cn3)cc2C1Cc1ccc(F)cc1.Cl.
What is the InChIKey of N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
The InChIKey is IFHFWQLGSZIQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2S.ClH/c1-3-27-24-11-8-20-7-4-19(12-13-32(30,31)25-16-29(2)17-28-25)14-22(20)23(24)15-18-5-9-21(26)10-6-18;/h4-7,9-10,14,16-17,23-24,27H,3,8,11-13,15H2,1-2H3;1H.
What are the key properties of N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride?
N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride has a molecular weight of 492.06 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[(4-fluorophenyl)methyl]-7-[2-(1-methylimidazol-4-yl)sulfonylethyl]-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride is sourced from PubChem (CID 158918222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).