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

C24H31FN2O3S — CID 56656169

IUPACN-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESCNCC1Cc2cc(F)c(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H31FN2O3S/c1-26-16-19-13-18-14-23(25)24(30-11-10-27-31(28,29)20-8-5-9-20)15-22(18)21(19)12-17-6-3-2-4-7-17/h2-4,6-7,14-15,19-21,26-27H,5,8-13,16H2,1H3
InChIKeyMWSYPKXZSUZSEC-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.39
Rot. Bonds10

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

N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (PubChem CID 56656169) 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]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
PubChem CID56656169
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]cyclobutanesulfonamide
SMILESCNCC1Cc2cc(F)c(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1ccccc1
InChIInChI=1S/C24H31FN2O3S/c1-26-16-19-13-18-14-23(25)24(30-11-10-27-31(28,29)20-8-5-9-20)15-22(18)21(19)12-17-6-3-2-4-7-17/h2-4,6-7,14-15,19-21,26-27H,5,8-13,16H2,1H3
InChIKeyMWSYPKXZSUZSEC-UHFFFAOYSA-N
XLogP3.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.39
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-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The IUPAC name of N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (CID 56656169) is N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The canonical SMILES for N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is CNCC1Cc2cc(F)c(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1ccccc1.
What is the InChIKey of N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The InChIKey is MWSYPKXZSUZSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-26-16-19-13-18-14-23(25)24(30-11-10-27-31(28,29)20-8-5-9-20)15-22(18)21(19)12-17-6-3-2-4-7-17/h2-4,6-7,14-15,19-21,26-27H,5,8-13,16H2,1H3.
What are the key properties of N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
N-[2-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide has a molecular weight of 446.59 g/mol, XLogP of 3.39, 10 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]cyclobutanesulfonamide is sourced from PubChem (CID 56656169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).