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

C25H31F3N2O3S — CID 56655859

IUPACN-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESCNCC1Cc2ccc(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H31F3N2O3S/c1-29-16-19-14-18-8-9-21(33-11-10-30-34(31,32)22-6-3-7-22)15-24(18)23(19)13-17-4-2-5-20(12-17)25(26,27)28/h2,4-5,8-9,12,15,19,22-23,29-30H,3,6-7,10-11,13-14,16H2,1H3
InChIKeyDAGYBQSKHXTJOE-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.27
Rot. Bonds10

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

N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (PubChem CID 56655859) has the molecular formula C25H31F3N2O3S and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
PubChem CID56655859
Molecular FormulaC25H31F3N2O3S
Molecular Weight496.60 g/mol
Exact Mass496.20
IUPAC NameN-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESCNCC1Cc2ccc(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H31F3N2O3S/c1-29-16-19-14-18-8-9-21(33-11-10-30-34(31,32)22-6-3-7-22)15-24(18)23(19)13-17-4-2-5-20(12-17)25(26,27)28/h2,4-5,8-9,12,15,19,22-23,29-30H,3,6-7,10-11,13-14,16H2,1H3
InChIKeyDAGYBQSKHXTJOE-UHFFFAOYSA-N
XLogP4.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The IUPAC name of N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (CID 56655859) is N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The canonical SMILES for N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is CNCC1Cc2ccc(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The InChIKey is DAGYBQSKHXTJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O3S/c1-29-16-19-14-18-8-9-21(33-11-10-30-34(31,32)22-6-3-7-22)15-24(18)23(19)13-17-4-2-5-20(12-17)25(26,27)28/h2,4-5,8-9,12,15,19,22-23,29-30H,3,6-7,10-11,13-14,16H2,1H3.
What are the key properties of N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide has a molecular weight of 496.60 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 56655859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).