3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline

C34H32ClIN4O2S — CID 126639883

About 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline

3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline (PubChem CID 126639883) has the molecular formula C34H32ClIN4O2S and a molecular weight of 723.08 g/mol. Its IUPAC name is 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline.

Molecular Properties

• Compound Name: 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline
• PubChem CID: 126639883
• Molecular Formula: C34H32ClIN4O2S
• Molecular Weight: 723.08 g/mol
• Exact Mass: 722.10
• IUPAC Name: 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline
• SMILES: Nc1cccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(I)cc5)cc43)CC2)c1
• InChI: InChI=1S/C34H32ClIN4O2S/c35-26-11-6-22(7-12-26)33(23-8-13-27(36)14-9-23)25-10-15-31-32(20-25)40(34(38-31)24-4-5-24)29-16-18-39(19-17-29)43(41,42)30-3-1-2-28(37)21-30/h1-3,6-15,20-21,24,29,33H,4-5,16-19,37H2
• InChIKey: GUQXTJNDXOOHDT-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.08
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline?

The IUPAC name of 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline (CID 126639883) is 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline.

What is the SMILES notation for 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline?

The canonical SMILES for 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline is Nc1cccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(I)cc5)cc43)CC2)c1.

What is the InChIKey of 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline?

The InChIKey is GUQXTJNDXOOHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClIN4O2S/c35-26-11-6-22(7-12-26)33(23-8-13-27(36)14-9-23)25-10-15-31-32(20-25)40(34(38-31)24-4-5-24)29-16-18-39(19-17-29)43(41,42)30-3-1-2-28(37)21-30/h1-3,6-15,20-21,24,29,33H,4-5,16-19,37H2.

What are the key properties of 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline?

3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline has a molecular weight of 723.08 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline is sourced from PubChem (CID 126639883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).