tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate

C31H50N2O5S — CID 130387635

About tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 130387635) has the molecular formula C31H50N2O5S and a molecular weight of 562.82 g/mol. Its IUPAC name is tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate
• PubChem CID: 130387635
• Molecular Formula: C31H50N2O5S
• Molecular Weight: 562.82 g/mol
• Exact Mass: 562.34
• IUPAC Name: tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)C2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C(C)C)c1
• InChI: InChI=1S/C31H50N2O5S/c1-20(2)24-18-26(21(3)4)28(27(19-24)22(5)6)39(36,37)25-12-16-32(17-13-25)29(34)23-10-14-33(15-11-23)30(35)38-31(7,8)9/h18-23,25H,10-17H2,1-9H3
• InChIKey: ITFFPFUJNCXHMY-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.82
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate (CID 130387635) is tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate is CC(C)c1cc(C(C)C)c(S(=O)(=O)C2CCN(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C(C)C)c1.

What is the InChIKey of tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate?

The InChIKey is ITFFPFUJNCXHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O5S/c1-20(2)24-18-26(21(3)4)28(27(19-24)22(5)6)39(36,37)25-12-16-32(17-13-25)29(34)23-10-14-33(15-11-23)30(35)38-31(7,8)9/h18-23,25H,10-17H2,1-9H3.

What are the key properties of tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 562.82 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 130387635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).