5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium

C32H31ClN6O3S — CID 118860198

About 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium

5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium (PubChem CID 118860198) has the molecular formula C32H31ClN6O3S and a molecular weight of 615.16 g/mol. Its IUPAC name is 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium
• PubChem CID: 118860198
• Molecular Formula: C32H31ClN6O3S
• Molecular Weight: 615.16 g/mol
• Exact Mass: 614.19
• IUPAC Name: 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium
• SMILES: CS(=O)(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
• InChI: InChI=1S/C32H31ClN6O3S/c1-43(41,42)37-16-14-24(15-17-37)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-39(32)40)30-20-28(33)11-13-31(30)38-22-34-35-36-38/h2-13,19-22,24,29H,14-18H2,1H3
• InChIKey: RFWROHBSGCEZDU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 107.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.16
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium (CID 118860198) is 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium is CS(=O)(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1.

What is the InChIKey of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium?

The InChIKey is RFWROHBSGCEZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O3S/c1-43(41,42)37-16-14-24(15-17-37)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-39(32)40)30-20-28(33)11-13-31(30)38-22-34-35-36-38/h2-13,19-22,24,29H,14-18H2,1H3.

What are the key properties of 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium?

5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium has a molecular weight of 615.16 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 118860198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).