3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline

C22H22Cl3N3O2S — CID 18648520

About 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline

3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline (PubChem CID 18648520) has the molecular formula C22H22Cl3N3O2S and a molecular weight of 498.86 g/mol. Its IUPAC name is 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline
• PubChem CID: 18648520
• Molecular Formula: C22H22Cl3N3O2S
• Molecular Weight: 498.86 g/mol
• Exact Mass: 497.05
• IUPAC Name: 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline
• SMILES: Nc1cc(Cl)c(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c(Cl)c1
• InChI: InChI=1S/C22H22Cl3N3O2S/c23-16-3-1-15(2-4-16)5-6-22(13-28-8-7-27-14-28)29-11-18(30-22)12-31-21-19(24)9-17(26)10-20(21)25/h1-4,7-10,14,18H,5-6,11-13,26H2/t18-,22-/m0/s1
• InChIKey: VPWYIZMXSGCFHX-AVRDEDQJSA-N
• XLogP: 5.96
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.86
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline?

The IUPAC name of 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline (CID 18648520) is 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline.

What is the SMILES notation for 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline?

The canonical SMILES for 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline is Nc1cc(Cl)c(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c(Cl)c1.

What is the InChIKey of 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline?

The InChIKey is VPWYIZMXSGCFHX-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H22Cl3N3O2S/c23-16-3-1-15(2-4-16)5-6-22(13-28-8-7-27-14-28)29-11-18(30-22)12-31-21-19(24)9-17(26)10-20(21)25/h1-4,7-10,14,18H,5-6,11-13,26H2/t18-,22-/m0/s1.

What are the key properties of 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline?

3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline has a molecular weight of 498.86 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline is sourced from PubChem (CID 18648520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).