1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one

C33H30F3NO5S — CID 143133161

About 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one

1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one (PubChem CID 143133161) has the molecular formula C33H30F3NO5S and a molecular weight of 609.67 g/mol. Its IUPAC name is 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one.

Molecular Properties

• Compound Name: 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one
• PubChem CID: 143133161
• Molecular Formula: C33H30F3NO5S
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.18
• IUPAC Name: 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one
• SMILES: [H]/N=C(\C(=O)CCCCC)S(=O)(=O)c1ccccc1CC(=O)c1ccc(-c2ccc3cc(OC(F)(F)F)ccc3c2C)cc1
• InChI: InChI=1S/C33H30F3NO5S/c1-3-4-5-9-29(38)32(37)43(40,41)31-10-7-6-8-25(31)20-30(39)23-13-11-22(12-14-23)27-17-15-24-19-26(42-33(34,35)36)16-18-28(24)21(27)2/h6-8,10-19,37H,3-5,9,20H2,1-2H3/b37-32+
• InChIKey: FGDPGEWTOKERSI-BQNXFWFHSA-N
• XLogP: 8.04
• TPSA: 101.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one?

The IUPAC name of 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one (CID 143133161) is 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one.

What is the SMILES notation for 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one?

The canonical SMILES for 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one is [H]/N=C(\C(=O)CCCCC)S(=O)(=O)c1ccccc1CC(=O)c1ccc(-c2ccc3cc(OC(F)(F)F)ccc3c2C)cc1.

What is the InChIKey of 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one?

The InChIKey is FGDPGEWTOKERSI-BQNXFWFHSA-N. The full InChI is InChI=1S/C33H30F3NO5S/c1-3-4-5-9-29(38)32(37)43(40,41)31-10-7-6-8-25(31)20-30(39)23-13-11-22(12-14-23)27-17-15-24-19-26(42-33(34,35)36)16-18-28(24)21(27)2/h6-8,10-19,37H,3-5,9,20H2,1-2H3/b37-32+.

What are the key properties of 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one?

1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one has a molecular weight of 609.67 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-imino-1-[2-[2-[4-[1-methyl-6-(trifluoromethoxy)naphthalen-2-yl]phenyl]-2-oxoethyl]phenyl]sulfonylheptan-2-one is sourced from PubChem (CID 143133161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).