4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide

C29H34Cl2N6O4S — CID 22008649

About 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide

4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide (PubChem CID 22008649) has the molecular formula C29H34Cl2N6O4S and a molecular weight of 633.60 g/mol. Its IUPAC name is 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide
• PubChem CID: 22008649
• Molecular Formula: C29H34Cl2N6O4S
• Molecular Weight: 633.60 g/mol
• Exact Mass: 632.17
• IUPAC Name: 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1C(C)CN(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)CC1C
• InChI: InChI=1S/C29H34Cl2N6O4S/c1-17-9-10-20-6-4-8-24(27(20)34-17)41-16-21-22(30)11-12-25(26(21)31)42(39,40)36-13-5-7-23(36)28(38)35-14-18(2)37(29(32)33)19(3)15-35/h4,6,8-12,18-19,23H,5,7,13-16H2,1-3H3,(H3,32,33)
• InChIKey: GBJVTVFXBYXJOB-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 132.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide?

The IUPAC name of 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide (CID 22008649) is 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide.

What is the SMILES notation for 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide?

The canonical SMILES for 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide is [H]/N=C(\N)N1C(C)CN(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)CC1C.

What is the InChIKey of 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide?

The InChIKey is GBJVTVFXBYXJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O4S/c1-17-9-10-20-6-4-8-24(27(20)34-17)41-16-21-22(30)11-12-25(26(21)31)42(39,40)36-13-5-7-23(36)28(38)35-14-18(2)37(29(32)33)19(3)15-35/h4,6,8-12,18-19,23H,5,7,13-16H2,1-3H3,(H3,32,33).

What are the key properties of 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide?

4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide has a molecular weight of 633.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]-2,6-dimethylpiperazine-1-carboximidamide is sourced from PubChem (CID 22008649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).