2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

C29H35FN2O5S — CID 4648948

About 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 4648948) has the molecular formula C29H35FN2O5S and a molecular weight of 542.67 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 4648948
• Molecular Formula: C29H35FN2O5S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.23
• IUPAC Name: 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)CC2CCCO2)cc1
• InChI: InChI=1S/C29H35FN2O5S/c1-29(2,3)23-10-14-27(15-11-23)38(34,35)32(20-26-7-5-17-37-26)21-28(33)31(19-25-6-4-16-36-25)18-22-8-12-24(30)13-9-22/h4,6,8-16,26H,5,7,17-21H2,1-3H3
• InChIKey: FQWMSPWCHNZHSR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (CID 4648948) is 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is CC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)CC2CCCO2)cc1.

What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is FQWMSPWCHNZHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O5S/c1-29(2,3)23-10-14-27(15-11-23)38(34,35)32(20-26-7-5-17-37-26)21-28(33)31(19-25-6-4-16-36-25)18-22-8-12-24(30)13-9-22/h4,6,8-16,26H,5,7,17-21H2,1-3H3.

What are the key properties of 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?

2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 542.67 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4648948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).