1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide

C25H31F3N2O3S — CID 66744258

IUPAC1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
SMILESCNCC1Cc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H31F3N2O3S/c1-29-15-20-13-19-7-8-22(33-10-9-30-34(31,32)16-17-5-6-17)14-24(19)23(20)12-18-3-2-4-21(11-18)25(26,27)28/h2-4,7-8,11,14,17,20,23,29-30H,5-6,9-10,12-13,15-16H2,1H3
InChIKeyFAEHGFCBEYDNQI-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.13
Rot. Bonds11

About 1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide

1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide (PubChem CID 66744258) has the molecular formula C25H31F3N2O3S and a molecular weight of 496.60 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
PubChem CID66744258
Molecular FormulaC25H31F3N2O3S
Molecular Weight496.60 g/mol
Exact Mass496.20
IUPAC Name1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
SMILESCNCC1Cc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H31F3N2O3S/c1-29-15-20-13-19-7-8-22(33-10-9-30-34(31,32)16-17-5-6-17)14-24(19)23(20)12-18-3-2-4-21(11-18)25(26,27)28/h2-4,7-8,11,14,17,20,23,29-30H,5-6,9-10,12-13,15-16H2,1H3
InChIKeyFAEHGFCBEYDNQI-UHFFFAOYSA-N
XLogP4.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclopropyl-N-(2-{[8-(4-fluorobenzyl)-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}ethyl)methanesulfonamide
CID 57467286
1-cyclopropyl-N-[2-[[8-[(3-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide
CID 57467334
1-cyclopropyl-N-[2-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide
CID 57467365
1-cyclopropyl-N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]methanesulfonamide
CID 57471399
N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
CID 71041881
N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71041884
N-[2-[[(7R,8R)-8-benzyl-7-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]ethanesulfonamide
CID 71042180
N-[2-[[(7R,8R)-7-(aminomethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71042182
N-[2-[6-[2-(trifluoromethylsulfonylamino)ethoxy]naphthalen-2-yl]propyl]propane-2-sulfonamide
CID 10184465
N-[2-[6-[2-(trifluoromethylsulfonylamino)ethoxy]naphthalen-2-yl]ethyl]propane-2-sulfonamide
CID 10205323
N-[2-[4-[2-(trifluoromethyl)phenyl]phenoxy]propyl]propane-2-sulfonamide
CID 10222674
[(Methylethyl)sulfonyl](2-{4-[3-(trifluoromethyl)phenyl]phenoxy}propyl)amine
CID 10294468

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
The IUPAC name of 1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide (CID 66744258) is 1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide.
What is the SMILES notation for 1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
The canonical SMILES for 1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide is CNCC1Cc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
The InChIKey is FAEHGFCBEYDNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O3S/c1-29-15-20-13-19-7-8-22(33-10-9-30-34(31,32)16-17-5-6-17)14-24(19)23(20)12-18-3-2-4-21(11-18)25(26,27)28/h2-4,7-8,11,14,17,20,23,29-30H,5-6,9-10,12-13,15-16H2,1H3.
What are the key properties of 1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide has a molecular weight of 496.60 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide is sourced from PubChem (CID 66744258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).