2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid

C26H35F2N3O5S — CID 66703566

About 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid

2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid (PubChem CID 66703566) has the molecular formula C26H35F2N3O5S and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid
• PubChem CID: 66703566
• Molecular Formula: C26H35F2N3O5S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid
• SMILES: Cc1cc(F)ccc1N(CCOCC(=O)NC1CCC(C(c2cccc(F)c2)N(C)C)CC1)S(=O)(=O)O
• InChI: InChI=1S/C26H35F2N3O5S/c1-18-15-22(28)9-12-24(18)31(37(33,34)35)13-14-36-17-25(32)29-23-10-7-19(8-11-23)26(30(2)3)20-5-4-6-21(27)16-20/h4-6,9,12,15-16,19,23,26H,7-8,10-11,13-14,17H2,1-3H3,(H,29,32)(H,33,34,35)
• InChIKey: NIGBJCCMGFDJGJ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid?

The IUPAC name of 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid (CID 66703566) is 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid.

What is the SMILES notation for 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid?

The canonical SMILES for 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid is Cc1cc(F)ccc1N(CCOCC(=O)NC1CCC(C(c2cccc(F)c2)N(C)C)CC1)S(=O)(=O)O.

What is the InChIKey of 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid?

The InChIKey is NIGBJCCMGFDJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O5S/c1-18-15-22(28)9-12-24(18)31(37(33,34)35)13-14-36-17-25(32)29-23-10-7-19(8-11-23)26(30(2)3)20-5-4-6-21(27)16-20/h4-6,9,12,15-16,19,23,26H,7-8,10-11,13-14,17H2,1-3H3,(H,29,32)(H,33,34,35).

What are the key properties of 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid?

2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid has a molecular weight of 539.65 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]amino]-2-oxoethoxy]ethyl-(4-fluoro-2-methylphenyl)sulfamic acid is sourced from PubChem (CID 66703566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).