2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine

C29H32ClN5O3S — CID 10188033

About 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine

2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine (PubChem CID 10188033) has the molecular formula C29H32ClN5O3S and a molecular weight of 566.13 g/mol. Its IUPAC name is 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine.

Molecular Properties

• Compound Name: 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine
• PubChem CID: 10188033
• Molecular Formula: C29H32ClN5O3S
• Molecular Weight: 566.13 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine
• SMILES: NC(N)=Nc1ccc(C(=O)N2CCC(N(CCCc3ccccc3)S(=O)(=O)/C=C/c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C29H32ClN5O3S/c30-25-12-8-23(9-13-25)17-20-39(37,38)35(18-4-7-22-5-2-1-3-6-22)27-16-19-34(21-27)28(36)24-10-14-26(15-11-24)33-29(31)32/h1-3,5-6,8-15,17,20,27H,4,7,16,18-19,21H2,(H4,31,32,33)/b20-17+
• InChIKey: MDWWSCCBERGOSI-LVZFUZTISA-N
• XLogP: 4.39
• TPSA: 122.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.13
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine?

The IUPAC name of 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine (CID 10188033) is 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine.

What is the SMILES notation for 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine?

The canonical SMILES for 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine is NC(N)=Nc1ccc(C(=O)N2CCC(N(CCCc3ccccc3)S(=O)(=O)/C=C/c3ccc(Cl)cc3)C2)cc1.

What is the InChIKey of 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine?

The InChIKey is MDWWSCCBERGOSI-LVZFUZTISA-N. The full InChI is InChI=1S/C29H32ClN5O3S/c30-25-12-8-23(9-13-25)17-20-39(37,38)35(18-4-7-22-5-2-1-3-6-22)27-16-19-34(21-27)28(36)24-10-14-26(15-11-24)33-29(31)32/h1-3,5-6,8-15,17,20,27H,4,7,16,18-19,21H2,(H4,31,32,33)/b20-17+.

What are the key properties of 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine?

2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine has a molecular weight of 566.13 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(3-phenylpropyl)amino]pyrrolidine-1-carbonyl]phenyl]guanidine is sourced from PubChem (CID 10188033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).