N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

C24H31FN2O3S — CID 66745017

IUPACN-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESCNCC1Cc2cc(F)c(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H31FN2O3S/c1-26-15-20-12-19-13-23(25)24(30-10-9-27-31(28,29)16-18-7-8-18)14-22(19)21(20)11-17-5-3-2-4-6-17/h2-6,13-14,18,20-21,26-27H,7-12,15-16H2,1H3
InChIKeyMIAWPWGEIVWOBG-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.25
Rot. Bonds11

About N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 66745017) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID66745017
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC NameN-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESCNCC1Cc2cc(F)c(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H31FN2O3S/c1-26-15-20-12-19-13-23(25)24(30-10-9-27-31(28,29)16-18-7-8-18)14-22(19)21(20)11-17-5-3-2-4-6-17/h2-6,13-14,18,20-21,26-27H,7-12,15-16H2,1H3
InChIKeyMIAWPWGEIVWOBG-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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Related Compounds

N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 56836033
N-{2-[3-(3-Benzyl-azetidin-3-yl)-phenoxy]-ethyl}-C-cyclopropyl-methane sulfonamide
CID 66746666
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-[[8-[(2-fluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]propane-1-sulfonamide
CID 59547787
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)-7-(azetidin-1-ylmethyl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 71042179
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 66745017) is N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is CNCC1Cc2cc(F)c(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1ccccc1.
What is the InChIKey of N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is MIAWPWGEIVWOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-26-15-20-12-19-13-23(25)24(30-10-9-27-31(28,29)16-18-7-8-18)14-22(19)21(20)11-17-5-3-2-4-6-17/h2-6,13-14,18,20-21,26-27H,7-12,15-16H2,1H3.
What are the key properties of N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide 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 N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 66745017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).