N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C39H53N3O3S — CID 134992483

About N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 134992483) has the molecular formula C39H53N3O3S and a molecular weight of 643.94 g/mol. Its IUPAC name is N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
• PubChem CID: 134992483
• Molecular Formula: C39H53N3O3S
• Molecular Weight: 643.94 g/mol
• Exact Mass: 643.38
• IUPAC Name: N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](COC(c2ccccc2)(c2ccccc2)C(C)(C)C)Cc2cncn2C)c(C(C)C)c1
• InChI: InChI=1S/C39H53N3O3S/c1-27(2)30-21-35(28(3)4)37(36(22-30)29(5)6)46(43,44)41-33(23-34-24-40-26-42(34)10)25-45-39(38(7,8)9,31-17-13-11-14-18-31)32-19-15-12-16-20-32/h11-22,24,26-29,33,41H,23,25H2,1-10H3/t33-/m0/s1
• InChIKey: OHDJBZCVFJVFNX-XIFFEERXSA-N
• XLogP: 8.69
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.94
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

The IUPAC name of N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 134992483) is N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

What is the SMILES notation for N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

The canonical SMILES for N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](COC(c2ccccc2)(c2ccccc2)C(C)(C)C)Cc2cncn2C)c(C(C)C)c1.

What is the InChIKey of N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

The InChIKey is OHDJBZCVFJVFNX-XIFFEERXSA-N. The full InChI is InChI=1S/C39H53N3O3S/c1-27(2)30-21-35(28(3)4)37(36(22-30)29(5)6)46(43,44)41-33(23-34-24-40-26-42(34)10)25-45-39(38(7,8)9,31-17-13-11-14-18-31)32-19-15-12-16-20-32/h11-22,24,26-29,33,41H,23,25H2,1-10H3/t33-/m0/s1.

What are the key properties of N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?

N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 643.94 g/mol, XLogP of 8.69, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(2,2-dimethyl-1,1-diphenylpropoxy)-3-(3-methylimidazol-4-yl)propan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 134992483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).