N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide

C26H29FN2O4S2 — CID 1026590

About N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1026590) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 1026590
• Molecular Formula: C26H29FN2O4S2
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)C[C@@H]2CCCO2)cc1
• InChI: InChI=1S/C26H29FN2O4S2/c1-20-6-12-25(13-7-20)35(31,32)29(17-23-4-2-14-33-23)19-26(30)28(18-24-5-3-15-34-24)16-21-8-10-22(27)11-9-21/h3,5-13,15,23H,2,4,14,16-19H2,1H3/t23-/m0/s1
• InChIKey: CIALZWVFOBEMNA-QHCPKHFHSA-N
• XLogP: 4.59
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 1026590) is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)C[C@@H]2CCCO2)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is CIALZWVFOBEMNA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-20-6-12-25(13-7-20)35(31,32)29(17-23-4-2-14-33-23)19-26(30)28(18-24-5-3-15-34-24)16-21-8-10-22(27)11-9-21/h3,5-13,15,23H,2,4,14,16-19H2,1H3/t23-/m0/s1.

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 516.66 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1026590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).