N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C26H30ClN7O2S — CID 156806800

About N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide

N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 156806800) has the molecular formula C26H30ClN7O2S and a molecular weight of 540.09 g/mol. Its IUPAC name is N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 156806800
• Molecular Formula: C26H30ClN7O2S
• Molecular Weight: 540.09 g/mol
• Exact Mass: 539.19
• IUPAC Name: N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: CN1CCN(c2ccnc(Nc3ccc(S(=O)(=O)NCCCc4c[nH]c5ccc(Cl)cc45)cc3)n2)CC1
• InChI: InChI=1S/C26H30ClN7O2S/c1-33-13-15-34(16-14-33)25-10-12-28-26(32-25)31-21-5-7-22(8-6-21)37(35,36)30-11-2-3-19-18-29-24-9-4-20(27)17-23(19)24/h4-10,12,17-18,29-30H,2-3,11,13-16H2,1H3,(H,28,31,32)
• InChIKey: WSSFPZHKNYDREI-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.09
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 156806800) is N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

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

The canonical SMILES for N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide is CN1CCN(c2ccnc(Nc3ccc(S(=O)(=O)NCCCc4c[nH]c5ccc(Cl)cc45)cc3)n2)CC1.

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

The InChIKey is WSSFPZHKNYDREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2S/c1-33-13-15-34(16-14-33)25-10-12-28-26(32-25)31-21-5-7-22(8-6-21)37(35,36)30-11-2-3-19-18-29-24-9-4-20(27)17-23(19)24/h4-10,12,17-18,29-30H,2-3,11,13-16H2,1H3,(H,28,31,32).

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

N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 540.09 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 156806800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).