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

C24H31FN2O3S — CID 56656375

IUPAC1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
SMILESCNCC1Cc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(F)c1
InChIInChI=1S/C24H31FN2O3S/c1-26-15-20-13-19-7-8-22(30-10-9-27-31(28,29)16-17-5-6-17)14-24(19)23(20)12-18-3-2-4-21(25)11-18/h2-4,7-8,11,14,17,20,23,26-27H,5-6,9-10,12-13,15-16H2,1H3
InChIKeyPBFFTSWLORNOIE-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.25
Rot. Bonds11

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

1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide (PubChem CID 56656375) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
PubChem CID56656375
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC Name1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
SMILESCNCC1Cc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(F)c1
InChIInChI=1S/C24H31FN2O3S/c1-26-15-20-13-19-7-8-22(30-10-9-27-31(28,29)16-17-5-6-17)14-24(19)23(20)12-18-3-2-4-21(25)11-18/h2-4,7-8,11,14,17,20,23,26-27H,5-6,9-10,12-13,15-16H2,1H3
InChIKeyPBFFTSWLORNOIE-UHFFFAOYSA-N
XLogP3.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.25
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 1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
The IUPAC name of 1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide (CID 56656375) is 1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide.
What is the SMILES notation for 1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
The canonical SMILES for 1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide is CNCC1Cc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(F)c1.
What is the InChIKey of 1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
The InChIKey is PBFFTSWLORNOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-26-15-20-13-19-7-8-22(30-10-9-27-31(28,29)16-17-5-6-17)14-24(19)23(20)12-18-3-2-4-21(25)11-18/h2-4,7-8,11,14,17,20,23,26-27H,5-6,9-10,12-13,15-16H2,1H3.
What are the key properties of 1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?
1-cyclopropyl-N-[2-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide has a molecular weight of 446.59 g/mol, XLogP of 3.25, 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-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide is sourced from PubChem (CID 56656375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).