N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride

C28H32ClN5O4S — CID 19691093

About N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride

N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride (PubChem CID 19691093) has the molecular formula C28H32ClN5O4S and a molecular weight of 570.12 g/mol. Its IUPAC name is N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride
• PubChem CID: 19691093
• Molecular Formula: C28H32ClN5O4S
• Molecular Weight: 570.12 g/mol
• Exact Mass: 569.19
• IUPAC Name: N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride
• SMILES: Cl.NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(NS(=O)(=O)c5ccccc5)cc4)CC3)cc12
• InChI: InChI=1S/C28H31N5O4S.ClH/c29-13-12-21-19-30-27-11-10-24(18-26(21)27)37-20-28(34)33-16-14-32(15-17-33)23-8-6-22(7-9-23)31-38(35,36)25-4-2-1-3-5-25;/h1-11,18-19,30-31H,12-17,20,29H2;1H
• InChIKey: ONVBFZQTNGIFCG-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 120.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.12
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride?

The IUPAC name of N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride (CID 19691093) is N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride.

What is the SMILES notation for N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride?

The canonical SMILES for N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride is Cl.NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(NS(=O)(=O)c5ccccc5)cc4)CC3)cc12.

What is the InChIKey of N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride?

The InChIKey is ONVBFZQTNGIFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S.ClH/c29-13-12-21-19-30-27-11-10-24(18-26(21)27)37-20-28(34)33-16-14-32(15-17-33)23-8-6-22(7-9-23)31-38(35,36)25-4-2-1-3-5-25;/h1-11,18-19,30-31H,12-17,20,29H2;1H.

What are the key properties of N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride?

N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 570.12 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 19691093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).