N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C27H32FN3O4S2 — CID 1031857

About N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1031857) has the molecular formula C27H32FN3O4S2 and a molecular weight of 545.70 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 1031857
• Molecular Formula: C27H32FN3O4S2
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.18
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)cc1
• InChI: InChI=1S/C27H32FN3O4S2/c1-22-4-10-26(11-5-22)37(33,34)31(13-12-29-14-16-35-17-15-29)21-27(32)30(20-25-3-2-18-36-25)19-23-6-8-24(28)9-7-23/h2-11,18H,12-17,19-21H2,1H3
• InChIKey: RKWHZIPSHXVRPL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 1031857) is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc(S(=O)(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)cc1.

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

The InChIKey is RKWHZIPSHXVRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4S2/c1-22-4-10-26(11-5-22)37(33,34)31(13-12-29-14-16-35-17-15-29)21-27(32)30(20-25-3-2-18-36-25)19-23-6-8-24(28)9-7-23/h2-11,18H,12-17,19-21H2,1H3.

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

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 545.70 g/mol, XLogP of 3.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1031857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).