[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate

C29H40N2O6S2 — CID 54688862

About [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate (PubChem CID 54688862) has the molecular formula C29H40N2O6S2 and a molecular weight of 576.78 g/mol. Its IUPAC name is [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate.

Molecular Properties

• Compound Name: [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate
• PubChem CID: 54688862
• Molecular Formula: C29H40N2O6S2
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.23
• IUPAC Name: [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate
• SMILES: Cc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C
• InChI: InChI=1S/C29H40N2O6S2/c1-18(2)29(14-13-20-9-11-21(30)12-10-20)17-23(32)26(27(33)36-29)38-25-15-19(3)24(16-22(25)28(4,5)6)37-39(34,35)31(7)8/h9-12,15-16,18,32H,13-14,17,30H2,1-8H3
• InChIKey: DZHAUUANNXVOQX-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate?

The IUPAC name of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate (CID 54688862) is [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate.

What is the SMILES notation for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate?

The canonical SMILES for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate is Cc1cc(SC2=C(O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)N(C)C.

What is the InChIKey of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate?

The InChIKey is DZHAUUANNXVOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O6S2/c1-18(2)29(14-13-20-9-11-21(30)12-10-20)17-23(32)26(27(33)36-29)38-25-15-19(3)24(16-22(25)28(4,5)6)37-39(34,35)31(7)8/h9-12,15-16,18,32H,13-14,17,30H2,1-8H3.

What are the key properties of [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate?

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate has a molecular weight of 576.78 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] N,N-dimethylsulfamate is sourced from PubChem (CID 54688862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).