[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone

C34H33Cl2N7O4S — CID 142651731

About [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone

[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 142651731) has the molecular formula C34H33Cl2N7O4S and a molecular weight of 706.66 g/mol. Its IUPAC name is [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
• PubChem CID: 142651731
• Molecular Formula: C34H33Cl2N7O4S
• Molecular Weight: 706.66 g/mol
• Exact Mass: 705.17
• IUPAC Name: [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
• SMILES: Cc1cc(-n2cncn2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)N4CCN(c5ccccc5)CC4)c3Cl)c2n1
• InChI: InChI=1S/C34H33Cl2N7O4S/c1-23-19-29(42-22-37-21-38-42)25-9-5-11-30(33(25)39-23)47-20-26-27(35)12-13-31(32(26)36)48(45,46)43-14-6-10-28(43)34(44)41-17-15-40(16-18-41)24-7-3-2-4-8-24/h2-5,7-9,11-13,19,21-22,28H,6,10,14-18,20H2,1H3/t28-/m0/s1
• InChIKey: LWAQZDMVBOFMNJ-NDEPHWFRSA-N
• XLogP: 5.51
• TPSA: 113.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The IUPAC name of [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 142651731) is [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone.

What is the SMILES notation for [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The canonical SMILES for [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1cc(-n2cncn2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)N4CCN(c5ccccc5)CC4)c3Cl)c2n1.

What is the InChIKey of [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The InChIKey is LWAQZDMVBOFMNJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H33Cl2N7O4S/c1-23-19-29(42-22-37-21-38-42)25-9-5-11-30(33(25)39-23)47-20-26-27(35)12-13-31(32(26)36)48(45,46)43-14-6-10-28(43)34(44)41-17-15-40(16-18-41)24-7-3-2-4-8-24/h2-5,7-9,11-13,19,21-22,28H,6,10,14-18,20H2,1H3/t28-/m0/s1.

What are the key properties of [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?

[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 706.66 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 142651731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).