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

IUPAC5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium
SMILESCS(=O)(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=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
InChIKeyRFWROHBSGCEZDU-UHFFFAOYSA-N
MW615.16 g/mol
LogP5.13
Rot. Bonds8

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 Name5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium
PubChem CID118860198
Molecular FormulaC32H31ClN6O3S
Molecular Weight615.16 g/mol
Exact Mass614.19
IUPAC Name5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[1-[3-(1-methylsulfonylpiperidin-4-yl)phenyl]-2-phenylethyl]-1-oxidopyridin-1-ium
SMILESCS(=O)(=O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)CC1
InChIInChI=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
InChIKeyRFWROHBSGCEZDU-UHFFFAOYSA-N
XLogP5.13
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.16
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).