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

C26H33FN2O3S — CID 56656307

IUPACN-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1)C1CCC1
InChIInChI=1S/C26H33FN2O3S/c27-25-16-20-15-21(18-29-11-5-12-29)23(14-19-6-2-1-3-7-19)24(20)17-26(25)32-13-10-28-33(30,31)22-8-4-9-22/h1-3,6-7,16-17,21-23,28H,4-5,8-15,18H2
InChIKeyHHIVPOSVYVVFIB-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.88
Rot. Bonds10

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

N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (PubChem CID 56656307) has the molecular formula C26H33FN2O3S and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
PubChem CID56656307
Molecular FormulaC26H33FN2O3S
Molecular Weight472.63 g/mol
Exact Mass472.22
IUPAC NameN-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1)C1CCC1
InChIInChI=1S/C26H33FN2O3S/c27-25-16-20-15-21(18-29-11-5-12-29)23(14-19-6-2-1-3-7-19)24(20)17-26(25)32-13-10-28-33(30,31)22-8-4-9-22/h1-3,6-7,16-17,21-23,28H,4-5,8-15,18H2
InChIKeyHHIVPOSVYVVFIB-UHFFFAOYSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.88
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)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The IUPAC name of N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (CID 56656307) is N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The canonical SMILES for N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is O=S(=O)(NCCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1ccccc1)C1CCC1.
What is the InChIKey of N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The InChIKey is HHIVPOSVYVVFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3S/c27-25-16-20-15-21(18-29-11-5-12-29)23(14-19-6-2-1-3-7-19)24(20)17-26(25)32-13-10-28-33(30,31)22-8-4-9-22/h1-3,6-7,16-17,21-23,28H,4-5,8-15,18H2.
What are the key properties of N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
N-[2-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide has a molecular weight of 472.63 g/mol, XLogP of 3.88, 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)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 56656307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).