2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

C31H40FN3O5S — CID 4078302

About 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 4078302) has the molecular formula C31H40FN3O5S and a molecular weight of 585.74 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 4078302
• Molecular Formula: C31H40FN3O5S
• Molecular Weight: 585.74 g/mol
• Exact Mass: 585.27
• IUPAC Name: 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)o1
• InChI: InChI=1S/C31H40FN3O5S/c1-24-5-12-28(40-24)22-34(21-25-6-10-27(32)11-7-25)30(36)23-35(16-15-33-17-19-39-20-18-33)41(37,38)29-13-8-26(9-14-29)31(2,3)4/h5-14H,15-23H2,1-4H3
• InChIKey: BNYUAXANQHVVMF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 83.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 4078302) is 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)S(=O)(=O)c2ccc(C(C)(C)C)cc2)o1.

What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is BNYUAXANQHVVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O5S/c1-24-5-12-28(40-24)22-34(21-25-6-10-27(32)11-7-25)30(36)23-35(16-15-33-17-19-39-20-18-33)41(37,38)29-13-8-26(9-14-29)31(2,3)4/h5-14H,15-23H2,1-4H3.

What are the key properties of 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 585.74 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 4078302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).