N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

C26H33FN2O3S — CID 57471291

About N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 57471291) has the molecular formula C26H33FN2O3S and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
• PubChem CID: 57471291
• Molecular Formula: C26H33FN2O3S
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.22
• IUPAC Name: N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
• SMILES: O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(N1CCC1)CC2
• InChI: InChI=1S/C26H33FN2O3S/c27-22-4-1-3-20(15-22)16-25-24-17-23(32-14-11-28-33(30,31)18-19-5-6-19)9-7-21(24)8-10-26(25)29-12-2-13-29/h1,3-4,7,9,15,17,19,25-26,28H,2,5-6,8,10-14,16,18H2
• InChIKey: CCAVNVYPXNXAMY-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?

The IUPAC name of N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 57471291) is N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

What is the SMILES notation for N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?

The canonical SMILES for N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cccc(F)c1)C(N1CCC1)CC2.

What is the InChIKey of N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?

The InChIKey is CCAVNVYPXNXAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3S/c27-22-4-1-3-20(15-22)16-25-24-17-23(32-14-11-28-33(30,31)18-19-5-6-19)9-7-21(24)8-10-26(25)29-12-2-13-29/h1,3-4,7,9,15,17,19,25-26,28H,2,5-6,8,10-14,16,18H2.

What are the key properties of N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?

N-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide 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-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 57471291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).