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

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

N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (PubChem CID 56655781) has the molecular formula C26H32ClFN2O3S and a molecular weight of 507.07 g/mol. Its IUPAC name is N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.

Molecular Properties

Compound Name	N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
PubChem CID	56655781
Molecular Formula	C26H32ClFN2O3S
Molecular Weight	507.07 g/mol
Exact Mass	506.18
IUPAC Name	N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILES	O=S(=O)(NCCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(Cl)c1)C1CCC1
InChI	InChI=1S/C26H32ClFN2O3S/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
InChIKey	HIQUUNDCNBAEHA-UHFFFAOYSA-N
XLogP	4.53
TPSA	58.64 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.07
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?

The IUPAC name of N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (CID 56655781) is N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?

The canonical SMILES for N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is O=S(=O)(NCCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(Cl)c1)C1CCC1.

What is the InChIKey of N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?

The InChIKey is HIQUUNDCNBAEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN2O3S/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)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?

N-[2-[[2-(azetidin-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide has a molecular weight of 507.07 g/mol, XLogP of 4.53, 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-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 56655781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).