4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile

C35H33Cl2N5O5S — CID 18782265

About 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile

4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 18782265) has the molecular formula C35H33Cl2N5O5S and a molecular weight of 706.65 g/mol. Its IUPAC name is 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile
• PubChem CID: 18782265
• Molecular Formula: C35H33Cl2N5O5S
• Molecular Weight: 706.65 g/mol
• Exact Mass: 705.16
• IUPAC Name: 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile
• SMILES: Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)N4CCN(C(=O)c5ccc(C#N)cc5)CC4)c3Cl)c2n1
• InChI: InChI=1S/C35H33Cl2N5O5S/c1-22-19-23(2)39-33-26(22)5-3-7-30(33)47-21-27-28(36)12-13-31(32(27)37)48(45,46)42-14-4-6-29(42)35(44)41-17-15-40(16-18-41)34(43)25-10-8-24(20-38)9-11-25/h3,5,7-13,19,29H,4,6,14-18,21H2,1-2H3
• InChIKey: AGYMSKULPSOMRN-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 123.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile?

The IUPAC name of 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile (CID 18782265) is 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile.

What is the SMILES notation for 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile?

The canonical SMILES for 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCCC4C(=O)N4CCN(C(=O)c5ccc(C#N)cc5)CC4)c3Cl)c2n1.

What is the InChIKey of 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile?

The InChIKey is AGYMSKULPSOMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N5O5S/c1-22-19-23(2)39-33-26(22)5-3-7-30(33)47-21-27-28(36)12-13-31(32(27)37)48(45,46)42-14-4-6-29(42)35(44)41-17-15-40(16-18-41)34(43)25-10-8-24(20-38)9-11-25/h3,5,7-13,19,29H,4,6,14-18,21H2,1-2H3.

What are the key properties of 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile?

4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 706.65 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 18782265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).