N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide

C28H33ClN4O3S — CID 166658577

About N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide

N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide (PubChem CID 166658577) has the molecular formula C28H33ClN4O3S and a molecular weight of 541.12 g/mol. Its IUPAC name is N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide
• PubChem CID: 166658577
• Molecular Formula: C28H33ClN4O3S
• Molecular Weight: 541.12 g/mol
• Exact Mass: 540.20
• IUPAC Name: N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide
• SMILES: CN1CCN(c2cccc(Oc3ccc(S(=O)(=O)NCCCC4CNc5ccc(Cl)cc54)cc3)c2)CC1
• InChI: InChI=1S/C28H33ClN4O3S/c1-32-14-16-33(17-15-32)23-5-2-6-25(19-23)36-24-8-10-26(11-9-24)37(34,35)31-13-3-4-21-20-30-28-12-7-22(29)18-27(21)28/h2,5-12,18-19,21,30-31H,3-4,13-17,20H2,1H3
• InChIKey: XJPCICAWUYZKDK-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.12
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
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-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide?

The IUPAC name of N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide (CID 166658577) is N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide.

What is the SMILES notation for N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide?

The canonical SMILES for N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide is CN1CCN(c2cccc(Oc3ccc(S(=O)(=O)NCCCC4CNc5ccc(Cl)cc54)cc3)c2)CC1.

What is the InChIKey of N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide?

The InChIKey is XJPCICAWUYZKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3S/c1-32-14-16-33(17-15-32)23-5-2-6-25(19-23)36-24-8-10-26(11-9-24)37(34,35)31-13-3-4-21-20-30-28-12-7-22(29)18-27(21)28/h2,5-12,18-19,21,30-31H,3-4,13-17,20H2,1H3.

What are the key properties of N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide?

N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide has a molecular weight of 541.12 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-2,3-dihydro-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 166658577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).