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

C24H30ClFN2O3S — CID 56655635

IUPACN-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESCNCC1Cc2cc(F)c(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C24H30ClFN2O3S/c1-27-15-18-12-17-13-23(26)24(31-9-8-28-32(29,30)20-6-3-7-20)14-22(17)21(18)11-16-4-2-5-19(25)10-16/h2,4-5,10,13-14,18,20-21,27-28H,3,6-9,11-12,15H2,1H3
InChIKeyLUHILULFVHSMMM-UHFFFAOYSA-N
MW481.03 g/mol
LogP4.05
Rot. Bonds10

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

N-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (PubChem CID 56655635) has the molecular formula C24H30ClFN2O3S and a molecular weight of 481.03 g/mol. Its IUPAC name is N-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
PubChem CID56655635
Molecular FormulaC24H30ClFN2O3S
Molecular Weight481.03 g/mol
Exact Mass480.16
IUPAC NameN-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESCNCC1Cc2cc(F)c(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C24H30ClFN2O3S/c1-27-15-18-12-17-13-23(26)24(31-9-8-28-32(29,30)20-6-3-7-20)14-22(17)21(18)11-16-4-2-5-19(25)10-16/h2,4-5,10,13-14,18,20-21,27-28H,3,6-9,11-12,15H2,1H3
InChIKeyLUHILULFVHSMMM-UHFFFAOYSA-N
XLogP4.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.03
LogP ≤ 54.05
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-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The IUPAC name of N-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (CID 56655635) is N-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The canonical SMILES for N-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is CNCC1Cc2cc(F)c(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1cccc(Cl)c1.
What is the InChIKey of N-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The InChIKey is LUHILULFVHSMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2O3S/c1-27-15-18-12-17-13-23(26)24(31-9-8-28-32(29,30)20-6-3-7-20)14-22(17)21(18)11-16-4-2-5-19(25)10-16/h2,4-5,10,13-14,18,20-21,27-28H,3,6-9,11-12,15H2,1H3.
What are the key properties of N-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
N-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide has a molecular weight of 481.03 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(3-chlorophenyl)methyl]-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 56655635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).