[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

C28H31FN2O4S — CID 16502162

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 16502162) has the molecular formula C28H31FN2O4S and a molecular weight of 510.63 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

• Compound Name: [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
• PubChem CID: 16502162
• Molecular Formula: C28H31FN2O4S
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.20
• IUPAC Name: [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
• SMILES: Cc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1F
• InChI: InChI=1S/C28H31FN2O4S/c1-17-6-7-21(11-23(17)29)30-25(32)15-35-27(34)22-4-2-3-5-24(22)36-16-26(33)31-28-12-18-8-19(13-28)10-20(9-18)14-28/h2-7,11,18-20H,8-10,12-16H2,1H3,(H,30,32)(H,31,33)
• InChIKey: DDCUUJXAEHJYFZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?

The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (CID 16502162) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.

What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?

The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1F.

What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?

The InChIKey is DDCUUJXAEHJYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4S/c1-17-6-7-21(11-23(17)29)30-25(32)15-35-27(34)22-4-2-3-5-24(22)36-16-26(33)31-28-12-18-8-19(13-28)10-20(9-18)14-28/h2-7,11,18-20H,8-10,12-16H2,1H3,(H,30,32)(H,31,33).

What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 510.63 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 16502162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).