N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide

C39H52N2OS — CID 130468488

About N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide

N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide (PubChem CID 130468488) has the molecular formula C39H52N2OS and a molecular weight of 596.93 g/mol. Its IUPAC name is N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide
• PubChem CID: 130468488
• Molecular Formula: C39H52N2OS
• Molecular Weight: 596.93 g/mol
• Exact Mass: 596.38
• IUPAC Name: N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)N[C@@H](c2ccccc2)[C@@H](NCCCCC2=CCC=CC2)c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C39H52N2OS/c1-28(2)34-26-35(29(3)4)39(36(27-34)30(5)6)43(42)41-38(33-23-14-9-15-24-33)37(32-21-12-8-13-22-32)40-25-17-16-20-31-18-10-7-11-19-31/h7-10,12-15,19,21-24,26-30,37-38,40-41H,11,16-18,20,25H2,1-6H3/t37-,38-,43?/m0/s1
• InChIKey: UQPUAGUKAWAYAZ-AHIHYCLQSA-N
• XLogP: 10.19
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.93
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide?

The IUPAC name of N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide (CID 130468488) is N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide.

What is the SMILES notation for N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide?

The canonical SMILES for N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide is CC(C)c1cc(C(C)C)c(S(=O)N[C@@H](c2ccccc2)[C@@H](NCCCCC2=CCC=CC2)c2ccccc2)c(C(C)C)c1.

What is the InChIKey of N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide?

The InChIKey is UQPUAGUKAWAYAZ-AHIHYCLQSA-N. The full InChI is InChI=1S/C39H52N2OS/c1-28(2)34-26-35(29(3)4)39(36(27-34)30(5)6)43(42)41-38(33-23-14-9-15-24-33)37(32-21-12-8-13-22-32)40-25-17-16-20-31-18-10-7-11-19-31/h7-10,12-15,19,21-24,26-30,37-38,40-41H,11,16-18,20,25H2,1-6H3/t37-,38-,43?/m0/s1.

What are the key properties of N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide?

N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide has a molecular weight of 596.93 g/mol, XLogP of 10.19, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide is sourced from PubChem (CID 130468488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).