N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide

C31H36ClN5O2S — CID 91562727

About N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide

N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide (PubChem CID 91562727) has the molecular formula C31H36ClN5O2S and a molecular weight of 578.18 g/mol. Its IUPAC name is N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
• PubChem CID: 91562727
• Molecular Formula: C31H36ClN5O2S
• Molecular Weight: 578.18 g/mol
• Exact Mass: 577.23
• IUPAC Name: N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
• SMILES: CC1CN(c2cc(Cl)ccc2CCCNCCNS(=O)(=O)c2cc(-c3ccccc3)cc3cnccc23)CCN1
• InChI: InChI=1S/C31H36ClN5O2S/c1-23-22-37(17-16-35-23)30-20-28(32)10-9-25(30)8-5-12-33-14-15-36-40(38,39)31-19-26(24-6-3-2-4-7-24)18-27-21-34-13-11-29(27)31/h2-4,6-7,9-11,13,18-21,23,33,35-36H,5,8,12,14-17,22H2,1H3
• InChIKey: RQXXRLBJLRDZCD-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.18
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?

The IUPAC name of N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide (CID 91562727) is N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide.

What is the SMILES notation for N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?

The canonical SMILES for N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide is CC1CN(c2cc(Cl)ccc2CCCNCCNS(=O)(=O)c2cc(-c3ccccc3)cc3cnccc23)CCN1.

What is the InChIKey of N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?

The InChIKey is RQXXRLBJLRDZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O2S/c1-23-22-37(17-16-35-23)30-20-28(32)10-9-25(30)8-5-12-33-14-15-36-40(38,39)31-19-26(24-6-3-2-4-7-24)18-27-21-34-13-11-29(27)31/h2-4,6-7,9-11,13,18-21,23,33,35-36H,5,8,12,14-17,22H2,1H3.

What are the key properties of N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide?

N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide has a molecular weight of 578.18 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[4-chloro-2-(3-methylpiperazin-1-yl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide is sourced from PubChem (CID 91562727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).