[1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate

C21H22F3N5O5S2 — CID 158194272

About [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate

[1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate (PubChem CID 158194272) has the molecular formula C21H22F3N5O5S2 and a molecular weight of 545.57 g/mol. Its IUPAC name is [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate
• PubChem CID: 158194272
• Molecular Formula: C21H22F3N5O5S2
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.10
• IUPAC Name: [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate
• SMILES: CS(=O)(=O)OC1(Cn2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)CN(S(C)(=O)=O)C1
• InChI: InChI=1S/C21H22F3N5O5S2/c1-35(30,31)28-12-20(13-28,34-36(2,32)33)14-29-26-19(25-27-29)18-6-4-3-5-16(18)11-15-7-9-17(10-8-15)21(22,23)24/h3-10H,11-14H2,1-2H3
• InChIKey: QDFRZPXPNMXCSD-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 124.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate?

The IUPAC name of [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate (CID 158194272) is [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate.

What is the SMILES notation for [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate?

The canonical SMILES for [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate is CS(=O)(=O)OC1(Cn2nnc(-c3ccccc3Cc3ccc(C(F)(F)F)cc3)n2)CN(S(C)(=O)=O)C1.

What is the InChIKey of [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate?

The InChIKey is QDFRZPXPNMXCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O5S2/c1-35(30,31)28-12-20(13-28,34-36(2,32)33)14-29-26-19(25-27-29)18-6-4-3-5-16(18)11-15-7-9-17(10-8-15)21(22,23)24/h3-10H,11-14H2,1-2H3.

What are the key properties of [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate?

[1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate has a molecular weight of 545.57 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl] methanesulfonate is sourced from PubChem (CID 158194272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).