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

C26H32F2N2O3S — CID 56655487

IUPACN-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(F)c1)C1CCC1
InChIInChI=1S/C26H32F2N2O3S/c27-21-5-1-4-18(12-21)13-23-20(17-30-9-3-10-30)14-19-15-25(28)26(16-24(19)23)33-11-8-29-34(31,32)22-6-2-7-22/h1,4-5,12,15-16,20,22-23,29H,2-3,6-11,13-14,17H2
InChIKeyQQAKLBIUGMFWJA-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.02
Rot. Bonds10

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

N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (PubChem CID 56655487) has the molecular formula C26H32F2N2O3S and a molecular weight of 490.62 g/mol. Its IUPAC name is N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
PubChem CID56655487
Molecular FormulaC26H32F2N2O3S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC NameN-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(F)c1)C1CCC1
InChIInChI=1S/C26H32F2N2O3S/c27-21-5-1-4-18(12-21)13-23-20(17-30-9-3-10-30)14-19-15-25(28)26(16-24(19)23)33-11-8-29-34(31,32)22-6-2-7-22/h1,4-5,12,15-16,20,22-23,29H,2-3,6-11,13-14,17H2
InChIKeyQQAKLBIUGMFWJA-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The IUPAC name of N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (CID 56655487) is N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The canonical SMILES for N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is O=S(=O)(NCCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(F)c1)C1CCC1.
What is the InChIKey of N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The InChIKey is QQAKLBIUGMFWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O3S/c27-21-5-1-4-18(12-21)13-23-20(17-30-9-3-10-30)14-19-15-25(28)26(16-24(19)23)33-11-8-29-34(31,32)22-6-2-7-22/h1,4-5,12,15-16,20,22-23,29H,2-3,6-11,13-14,17H2.
What are the key properties of N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide has a molecular weight of 490.62 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 56655487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).