N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide

C29H43NO4S2 — CID 11353120

About N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide

N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide (PubChem CID 11353120) has the molecular formula C29H43NO4S2 and a molecular weight of 533.80 g/mol. Its IUPAC name is N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide
• PubChem CID: 11353120
• Molecular Formula: C29H43NO4S2
• Molecular Weight: 533.80 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide
• SMILES: CCSCCS(=O)(=O)Nc1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)cc1C
• InChI: InChI=1S/C29H43NO4S2/c1-9-29(10-2,24-13-15-26(22(5)19-24)34-20-27(31)28(6,7)8)23-12-14-25(21(4)18-23)30-36(32,33)17-16-35-11-3/h12-15,18-19,30H,9-11,16-17,20H2,1-8H3
• InChIKey: AZCOYDXDVGAUME-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.80
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide?

The IUPAC name of N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide (CID 11353120) is N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide.

What is the SMILES notation for N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide?

The canonical SMILES for N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide is CCSCCS(=O)(=O)Nc1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)cc1C.

What is the InChIKey of N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide?

The InChIKey is AZCOYDXDVGAUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO4S2/c1-9-29(10-2,24-13-15-26(22(5)19-24)34-20-27(31)28(6,7)8)23-12-14-25(21(4)18-23)30-36(32,33)17-16-35-11-3/h12-15,18-19,30H,9-11,16-17,20H2,1-8H3.

What are the key properties of N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide?

N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide has a molecular weight of 533.80 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide is sourced from PubChem (CID 11353120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).