N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

C25H33NO5S — CID 3348137

About N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (PubChem CID 3348137) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
• PubChem CID: 3348137
• Molecular Formula: C25H33NO5S
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.21
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
• SMILES: COc1ccc(CN(C(=O)C(C)Oc2cc(C)ccc2C(C)C)C2CCS(=O)(=O)C2)cc1
• InChI: InChI=1S/C25H33NO5S/c1-17(2)23-11-6-18(3)14-24(23)31-19(4)25(27)26(21-12-13-32(28,29)16-21)15-20-7-9-22(30-5)10-8-20/h6-11,14,17,19,21H,12-13,15-16H2,1-5H3
• InChIKey: NJSDECIVPBCPAR-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (CID 3348137) is N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.

What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is COc1ccc(CN(C(=O)C(C)Oc2cc(C)ccc2C(C)C)C2CCS(=O)(=O)C2)cc1.

What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?

The InChIKey is NJSDECIVPBCPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-17(2)23-11-6-18(3)14-24(23)31-19(4)25(27)26(21-12-13-32(28,29)16-21)15-20-7-9-22(30-5)10-8-20/h6-11,14,17,19,21H,12-13,15-16H2,1-5H3.

What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?

N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide has a molecular weight of 459.61 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 3348137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).