2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide

C36H59N3O4S2 — CID 25248884

About 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide

2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide (PubChem CID 25248884) has the molecular formula C36H59N3O4S2 and a molecular weight of 662.02 g/mol. Its IUPAC name is 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
• PubChem CID: 25248884
• Molecular Formula: C36H59N3O4S2
• Molecular Weight: 662.02 g/mol
• Exact Mass: 661.39
• IUPAC Name: 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC2)c(C(C)C)c1
• InChI: InChI=1S/C36H59N3O4S2/c1-23(2)29-19-31(25(5)6)35(32(20-29)26(7)8)44(40,41)37-13-14-38-15-17-39(18-16-38)45(42,43)36-33(27(9)10)21-30(24(3)4)22-34(36)28(11)12/h19-28,37H,13-18H2,1-12H3
• InChIKey: SPZULZFANWXSHX-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.02
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide?

The IUPAC name of 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide (CID 25248884) is 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)CC2)c(C(C)C)c1.

What is the InChIKey of 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide?

The InChIKey is SPZULZFANWXSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N3O4S2/c1-23(2)29-19-31(25(5)6)35(32(20-29)26(7)8)44(40,41)37-13-14-38-15-17-39(18-16-38)45(42,43)36-33(27(9)10)21-30(24(3)4)22-34(36)28(11)12/h19-28,37H,13-18H2,1-12H3.

What are the key properties of 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide?

2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 662.02 g/mol, XLogP of 7.71, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tri(propan-2-yl)-N-[2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 25248884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).