7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide

C27H29N5O6S2 — CID 58812030

About 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide

7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 58812030) has the molecular formula C27H29N5O6S2 and a molecular weight of 583.69 g/mol. Its IUPAC name is 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

• Compound Name: 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide
• PubChem CID: 58812030
• Molecular Formula: C27H29N5O6S2
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.16
• IUPAC Name: 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(-c2cc(S(=O)(=O)NCCNCCCc3ccc([N+](=O)[O-])cc3)c3ccncc3c2)c1
• InChI: InChI=1S/C27H29N5O6S2/c1-39(35,36)31-24-6-2-5-21(17-24)22-16-23-19-29-13-11-26(23)27(18-22)40(37,38)30-15-14-28-12-3-4-20-7-9-25(10-8-20)32(33)34/h2,5-11,13,16-19,28,30-31H,3-4,12,14-15H2,1H3
• InChIKey: LWUKUNYGIHBEOI-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 160.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide?

The IUPAC name of 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide (CID 58812030) is 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide.

What is the SMILES notation for 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide?

The canonical SMILES for 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide is CS(=O)(=O)Nc1cccc(-c2cc(S(=O)(=O)NCCNCCCc3ccc([N+](=O)[O-])cc3)c3ccncc3c2)c1.

What is the InChIKey of 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide?

The InChIKey is LWUKUNYGIHBEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S2/c1-39(35,36)31-24-6-2-5-21(17-24)22-16-23-19-29-13-11-26(23)27(18-22)40(37,38)30-15-14-28-12-3-4-20-7-9-25(10-8-20)32(33)34/h2,5-11,13,16-19,28,30-31H,3-4,12,14-15H2,1H3.

What are the key properties of 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide?

7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 583.69 g/mol, XLogP of 3.68, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(methanesulfonamido)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 58812030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).