N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide

C33H32FN3O5S — CID 3431748

About N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide (PubChem CID 3431748) has the molecular formula C33H32FN3O5S and a molecular weight of 601.70 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide
• PubChem CID: 3431748
• Molecular Formula: C33H32FN3O5S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.20
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide
• SMILES: CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)S(=O)(=O)c1cccc2cccnc12
• InChI: InChI=1S/C33H32FN3O5S/c1-23(2)16-18-37(43(40,41)30-11-5-7-25-8-6-17-35-32(25)30)21-31(38)36(19-24-12-14-27(34)15-13-24)20-26-22-42-29-10-4-3-9-28(29)33(26)39/h3-15,17,22-23H,16,18-21H2,1-2H3
• InChIKey: MWTBMNHRFQNAJO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 100.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide (CID 3431748) is N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide is CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)S(=O)(=O)c1cccc2cccnc12.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide?

The InChIKey is MWTBMNHRFQNAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O5S/c1-23(2)16-18-37(43(40,41)30-11-5-7-25-8-6-17-35-32(25)30)21-31(38)36(19-24-12-14-27(34)15-13-24)20-26-22-42-29-10-4-3-9-28(29)33(26)39/h3-15,17,22-23H,16,18-21H2,1-2H3.

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide?

N-[(4-fluorophenyl)methyl]-2-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 601.70 g/mol, XLogP of 5.75, 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-[3-methylbutyl(quinolin-8-ylsulfonyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 3431748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).