[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C28H29ClFN3O5S — CID 44663559

About [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 44663559) has the molecular formula C28H29ClFN3O5S and a molecular weight of 574.07 g/mol. Its IUPAC name is [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 44663559
• Molecular Formula: C28H29ClFN3O5S
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.15
• IUPAC Name: [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c1)CC2
• InChI: InChI=1S/C28H29ClFN3O5S/c1-37-25-15-19-9-10-32(18-21(19)16-26(25)38-2)28(34)20-3-8-24(29)27(17-20)39(35,36)33-13-11-31(12-14-33)23-6-4-22(30)5-7-23/h3-8,15-17H,9-14,18H2,1-2H3
• InChIKey: KZJFMCRXUMLKKH-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 44663559) is [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c1)CC2.

What is the InChIKey of [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is KZJFMCRXUMLKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O5S/c1-37-25-15-19-9-10-32(18-21(19)16-26(25)38-2)28(34)20-3-8-24(29)27(17-20)39(35,36)33-13-11-31(12-14-33)23-6-4-22(30)5-7-23/h3-8,15-17H,9-14,18H2,1-2H3.

What are the key properties of [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 574.07 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 44663559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).